REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pv0_1_A DATA FIRST_RESID 34 DATA SEQUENCE GRDLIAYEVK ANQRNIEDIC ICCGSLQVHT QHPLFEGGIC APCKDKFLDA DATA SEQUENCE LFLYDDDGYQ SYCSICCSGE TLLICGNPDC TRCYCFECVD SLVGPGTSGK DATA SEQUENCE VHAMSNWVCY LCLPSSRSGL LQRRRKWRSQ LKAFYDRESE NPLEMFETVP DATA SEQUENCE VWRRQPVRVL SLFEDIKKEL TSLGFLESGS DPGQLKHVVD VTDTVRKDVE DATA SEQUENCE EWGPFDLVYG ATPPLGHTCD RPPSWYLFQF HRLLQYARPK PGSPGPFFWM DATA SEQUENCE FVDNLVLNKE DLDVASRFLE MEPVTIPDVH GGSLQNAVRV WSNIPAIRSR DATA SEQUENCE HWALVSEEEL SLLAQNKQSS KLAAKWPTKL VKNCFLPLRE YFKYFST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 34 G C 0.000 174.891 174.900 -0.015 0.000 0.946 34 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 35 R N 0.447 120.936 120.500 -0.017 0.000 2.048 35 R HA 0.058 4.398 4.340 0.000 0.000 0.221 35 R C 1.952 178.242 176.300 -0.018 0.000 1.174 35 R CA 1.136 57.224 56.100 -0.021 0.000 0.971 35 R CB -0.175 30.110 30.300 -0.024 0.000 0.863 35 R HN 0.676 nan 8.270 nan 0.000 0.439 36 D N 1.799 122.189 120.400 -0.017 0.000 2.397 36 D HA -0.193 4.447 4.640 0.000 0.000 0.219 36 D C 1.410 177.709 176.300 -0.001 0.000 0.975 36 D CA 0.977 54.970 54.000 -0.012 0.000 0.940 36 D CB -0.189 40.601 40.800 -0.017 0.000 0.884 36 D HN 0.320 nan 8.370 nan 0.000 0.505 37 L N 0.633 121.854 121.223 -0.003 0.000 2.592 37 L HA 0.160 4.501 4.340 0.000 0.000 0.227 37 L C 2.459 179.353 176.870 0.040 0.000 1.127 37 L CA -0.101 54.743 54.840 0.007 0.000 0.884 37 L CB -0.329 41.721 42.059 -0.014 0.000 1.065 37 L HN 0.065 nan 8.230 nan 0.000 0.457 38 I N -2.675 117.910 120.570 0.025 0.000 2.406 38 I HA -0.023 4.148 4.170 0.000 0.000 0.249 38 I C 2.714 178.854 176.117 0.039 0.000 1.122 38 I CA 0.988 62.302 61.300 0.023 0.000 1.431 38 I CB -0.597 37.398 38.000 -0.009 0.000 1.087 38 I HN 0.048 nan 8.210 nan 0.000 0.424 39 A N 1.510 124.354 122.820 0.040 0.000 1.869 39 A HA -0.316 4.004 4.320 0.000 0.000 0.218 39 A C 2.425 180.053 177.584 0.074 0.000 1.203 39 A CA 2.304 54.366 52.037 0.042 0.000 0.638 39 A CB -1.578 17.448 19.000 0.043 0.000 0.831 39 A HN 0.649 nan 8.150 nan 0.000 0.450 40 Y N 0.465 120.755 120.300 -0.017 0.000 2.181 40 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 40 Y C 2.312 178.205 175.900 -0.011 0.000 1.146 40 Y CA 2.019 60.111 58.100 -0.013 0.000 1.164 40 Y CB -0.004 38.449 38.460 -0.012 0.000 0.982 40 Y HN 0.339 nan 8.280 nan 0.000 0.515 41 E N -0.535 119.792 120.200 0.213 0.000 2.396 41 E HA -0.143 4.207 4.350 0.000 0.000 0.200 41 E C 1.714 178.334 176.600 0.034 0.000 1.023 41 E CA 1.108 57.583 56.400 0.125 0.000 0.857 41 E CB 0.099 29.851 29.700 0.087 0.000 0.775 41 E HN 0.447 nan 8.360 nan 0.000 0.525 42 V N -0.566 119.347 119.914 -0.002 0.000 3.058 42 V HA 0.012 4.132 4.120 0.000 0.000 0.233 42 V C 1.962 178.017 176.094 -0.065 0.000 1.255 42 V CA 0.174 62.458 62.300 -0.027 0.000 1.267 42 V CB 0.091 31.905 31.823 -0.016 0.000 1.049 42 V HN 0.000 nan 8.190 nan 0.000 0.486 43 K N 0.702 121.051 120.400 -0.086 0.000 2.103 43 K HA 0.042 4.362 4.320 0.000 0.000 0.204 43 K C 1.958 178.437 176.600 -0.200 0.000 1.052 43 K CA 1.497 57.715 56.287 -0.114 0.000 0.945 43 K CB -0.039 32.403 32.500 -0.095 0.000 0.722 43 K HN 0.474 nan 8.250 nan 0.000 0.443 44 A N 1.622 124.228 122.820 -0.357 0.000 1.972 44 A HA -0.037 4.283 4.320 0.000 0.000 0.219 44 A C 1.522 178.917 177.584 -0.314 0.000 1.467 44 A CA 0.626 52.335 52.037 -0.546 0.000 0.631 44 A CB -0.688 17.396 19.000 -1.527 0.000 1.143 44 A HN 0.152 nan 8.150 nan 0.000 0.502 45 N N 0.587 119.140 118.700 -0.245 0.000 2.588 45 N HA -0.072 4.668 4.740 0.000 0.000 0.190 45 N C -0.509 174.972 175.510 -0.049 0.000 1.094 45 N CA 0.881 53.893 53.050 -0.064 0.000 0.921 45 N CB -0.500 38.011 38.487 0.039 0.000 0.959 45 N HN 0.534 nan 8.380 nan 0.000 0.448 46 Q N -0.734 119.023 119.800 -0.072 0.000 2.448 46 Q HA -0.256 4.084 4.340 0.000 0.000 0.356 46 Q C -0.474 175.514 176.000 -0.019 0.000 1.430 46 Q CA 0.424 56.200 55.803 -0.045 0.000 1.011 46 Q CB -1.147 27.566 28.738 -0.041 0.000 1.203 46 Q HN 0.418 nan 8.270 nan 0.000 0.351 47 R N 1.487 121.980 120.500 -0.011 0.000 2.445 47 R HA 0.290 4.630 4.340 0.000 0.000 0.308 47 R C -0.235 176.067 176.300 0.004 0.000 0.961 47 R CA -0.761 55.340 56.100 0.003 0.000 0.862 47 R CB 0.941 31.250 30.300 0.015 0.000 1.144 47 R HN 0.246 nan 8.270 nan 0.000 0.447 48 N N 5.063 123.769 118.700 0.009 0.000 2.440 48 N HA -0.050 4.690 4.740 0.000 0.000 0.265 48 N C 1.334 176.852 175.510 0.014 0.000 1.239 48 N CA 0.336 53.393 53.050 0.012 0.000 0.909 48 N CB 0.534 39.031 38.487 0.016 0.000 1.066 48 N HN 0.630 nan 8.380 nan 0.000 0.474 49 I N 2.581 123.158 120.570 0.012 0.000 2.145 49 I HA -0.318 3.852 4.170 0.000 0.000 0.244 49 I C 1.661 177.788 176.117 0.017 0.000 1.075 49 I CA 1.145 62.451 61.300 0.009 0.000 1.332 49 I CB -0.319 37.685 38.000 0.007 0.000 1.033 49 I HN 0.493 nan 8.210 nan 0.000 0.410 50 E N 0.903 121.120 120.200 0.027 0.000 2.339 50 E HA -0.221 4.129 4.350 0.000 0.000 0.201 50 E C 1.044 177.665 176.600 0.035 0.000 1.015 50 E CA 1.129 57.552 56.400 0.038 0.000 0.841 50 E CB -0.462 29.264 29.700 0.042 0.000 0.754 50 E HN 0.614 nan 8.360 nan 0.000 0.508 51 D N 0.301 120.717 120.400 0.027 0.000 2.342 51 D HA 0.118 4.758 4.640 0.000 0.000 0.221 51 D C 0.695 177.009 176.300 0.024 0.000 1.101 51 D CA 0.076 54.091 54.000 0.026 0.000 0.837 51 D CB 0.415 41.228 40.800 0.022 0.000 0.938 51 D HN 0.292 nan 8.370 nan 0.000 0.508 52 I N -2.025 118.558 120.570 0.020 0.000 2.607 52 I HA 0.290 4.460 4.170 0.000 0.000 0.290 52 I C -0.015 176.107 176.117 0.008 0.000 1.129 52 I CA -1.191 60.118 61.300 0.015 0.000 1.042 52 I CB 1.914 39.919 38.000 0.008 0.000 1.242 52 I HN -0.288 nan 8.210 nan 0.000 0.421 53 C N 7.816 127.124 119.300 0.014 0.000 2.727 53 C HA 0.182 4.642 4.460 0.000 0.000 0.384 53 C C 2.054 177.023 174.990 -0.034 0.000 1.256 53 C CA -0.355 58.667 59.018 0.008 0.000 1.410 53 C CB -1.917 25.840 27.740 0.027 0.000 2.120 53 C HN 0.855 nan 8.230 nan 0.000 0.590 54 I N 2.675 123.199 120.570 -0.078 0.000 2.953 54 I HA -0.074 4.097 4.170 0.000 0.000 0.271 54 I C 1.961 177.983 176.117 -0.157 0.000 1.286 54 I CA 0.946 62.166 61.300 -0.133 0.000 1.449 54 I CB -1.060 36.822 38.000 -0.197 0.000 1.086 54 I HN 0.603 nan 8.210 nan 0.000 0.483 55 C N 1.324 120.554 119.300 -0.117 0.000 2.675 55 C HA -0.080 4.381 4.460 0.000 0.000 0.285 55 C C 3.184 178.154 174.990 -0.033 0.000 1.282 55 C CA 1.087 60.064 59.018 -0.068 0.000 1.708 55 C CB -0.477 27.272 27.740 0.015 0.000 2.134 55 C HN 0.876 nan 8.230 nan 0.000 0.494 56 C N -0.825 118.470 119.300 -0.009 0.000 2.558 56 C HA 0.573 5.033 4.460 0.000 0.000 0.288 56 C C 1.907 176.891 174.990 -0.011 0.000 1.338 56 C CA 0.797 59.813 59.018 -0.004 0.000 1.760 56 C CB -0.627 27.120 27.740 0.012 0.000 2.159 56 C HN 0.849 nan 8.230 nan 0.000 0.518 57 G N 0.662 109.455 108.800 -0.011 0.000 2.428 57 G HA2 -0.136 3.824 3.960 0.000 0.000 0.199 57 G HA3 -0.136 3.824 3.960 0.000 0.000 0.199 57 G C 0.362 175.263 174.900 0.001 0.000 1.005 57 G CA 0.441 45.534 45.100 -0.010 0.000 0.671 57 G HN 0.999 nan 8.290 nan 0.000 0.485 58 S N -0.183 115.522 115.700 0.008 0.000 2.540 58 S HA 0.221 4.691 4.470 0.000 0.000 0.272 58 S C 1.391 176.001 174.600 0.017 0.000 1.357 58 S CA 1.056 59.264 58.200 0.014 0.000 1.011 58 S CB 0.365 63.578 63.200 0.023 0.000 0.852 58 S HN 0.810 nan 8.310 nan 0.000 0.535 59 L N 1.765 122.998 121.223 0.018 0.000 2.766 59 L HA 0.362 4.702 4.340 0.000 0.000 0.242 59 L C 0.962 177.845 176.870 0.022 0.000 1.136 59 L CA 0.364 55.216 54.840 0.019 0.000 0.933 59 L CB -0.203 41.866 42.059 0.016 0.000 1.241 59 L HN 0.601 nan 8.230 nan 0.000 0.522 60 Q N 1.677 121.493 119.800 0.027 0.000 3.091 60 Q HA 0.263 4.603 4.340 0.000 0.000 0.301 60 Q C -0.326 175.703 176.000 0.049 0.000 1.337 60 Q CA -0.482 55.339 55.803 0.029 0.000 1.083 60 Q CB 0.810 29.564 28.738 0.026 0.000 1.477 60 Q HN 0.292 nan 8.270 nan 0.000 0.537 61 V N -1.352 118.592 119.914 0.051 0.000 2.585 61 V HA -0.032 4.088 4.120 0.000 0.000 0.296 61 V C 1.130 177.286 176.094 0.103 0.000 1.035 61 V CA -0.016 62.333 62.300 0.081 0.000 1.084 61 V CB 0.892 32.756 31.823 0.068 0.000 0.953 61 V HN 0.638 nan 8.190 nan 0.000 0.483 62 H N 3.196 122.292 119.070 0.044 0.000 2.415 62 H HA 0.196 4.752 4.556 0.000 0.000 0.297 62 H C 0.888 176.242 175.328 0.044 0.000 1.048 62 H CA 1.685 57.756 56.048 0.039 0.000 1.365 62 H CB 0.967 30.754 29.762 0.042 0.000 1.421 62 H HN 0.885 nan 8.280 nan 0.000 0.533 63 T N -0.698 114.042 114.554 0.311 0.000 2.658 63 T HA 0.205 4.555 4.350 0.000 0.000 0.305 63 T C -1.519 173.285 174.700 0.172 0.000 1.551 63 T CA -0.773 61.469 62.100 0.236 0.000 0.985 63 T CB 1.189 70.225 68.868 0.279 0.000 1.731 63 T HN 0.394 nan 8.240 nan 0.000 0.486 64 Q N 1.497 121.386 119.800 0.149 0.000 2.230 64 Q HA 0.433 4.773 4.340 0.000 0.000 0.248 64 Q C -0.615 175.433 176.000 0.080 0.000 0.915 64 Q CA -0.620 55.253 55.803 0.117 0.000 0.900 64 Q CB 0.799 29.597 28.738 0.100 0.000 1.229 64 Q HN 0.715 nan 8.270 nan 0.000 0.439 65 H N 2.585 121.616 119.070 -0.067 0.000 2.897 65 H HA 0.040 4.597 4.556 0.000 0.000 0.347 65 H C -1.944 173.249 175.328 -0.225 0.000 1.068 65 H CA -0.825 55.094 56.048 -0.216 0.000 1.426 65 H CB 1.040 30.738 29.762 -0.106 0.000 1.410 65 H HN 0.517 nan 8.280 nan 0.000 0.597 66 P HA -0.106 nan 4.420 nan 0.000 0.213 66 P C 1.168 178.329 177.300 -0.231 0.000 1.169 66 P CA 0.748 63.581 63.100 -0.443 0.000 0.885 66 P CB 0.343 31.638 31.700 -0.675 0.000 0.779 67 L N -2.657 118.363 121.223 -0.338 0.000 2.109 67 L HA 0.009 4.350 4.340 0.000 0.000 0.207 67 L C 0.860 177.403 176.870 -0.544 0.000 1.086 67 L CA 1.526 56.096 54.840 -0.450 0.000 0.760 67 L CB -0.988 40.716 42.059 -0.592 0.000 0.910 67 L HN -0.114 nan 8.230 nan 0.000 0.437 68 F N -1.678 118.372 119.950 0.167 0.000 2.579 68 F HA 0.381 4.908 4.527 0.000 0.000 0.324 68 F C 0.539 176.384 175.800 0.076 0.000 1.058 68 F CA -1.555 56.497 58.000 0.086 0.000 0.944 68 F CB 0.863 39.880 39.000 0.027 0.000 1.245 68 F HN -0.263 nan 8.300 nan 0.000 0.477 69 E N 0.928 121.263 120.200 0.226 0.000 2.351 69 E HA 0.472 4.822 4.350 0.000 0.000 0.266 69 E C 0.068 176.728 176.600 0.100 0.000 1.031 69 E CA 0.359 56.839 56.400 0.134 0.000 0.911 69 E CB 0.221 29.981 29.700 0.101 0.000 0.986 69 E HN 0.850 nan 8.360 nan 0.000 0.446 70 G N 2.040 110.892 108.800 0.085 0.000 2.356 70 G HA2 0.373 4.333 3.960 0.000 0.000 0.300 70 G HA3 0.373 4.333 3.960 0.000 0.000 0.300 70 G C -0.590 174.349 174.900 0.065 0.000 1.331 70 G CA -0.539 44.587 45.100 0.043 0.000 0.905 70 G HN 0.727 nan 8.290 nan 0.000 0.587 71 G N -1.407 107.419 108.800 0.043 0.000 2.667 71 G HA2 0.809 4.770 3.960 0.000 0.000 0.310 71 G HA3 0.809 4.770 3.960 0.000 0.000 0.310 71 G C -1.039 173.901 174.900 0.067 0.000 1.259 71 G CA -0.538 44.603 45.100 0.068 0.000 1.019 71 G HN 1.407 nan 8.290 nan 0.000 0.496 72 I N -0.019 120.611 120.570 0.100 0.000 2.571 72 I HA 0.330 4.500 4.170 0.000 0.000 0.289 72 I C 0.388 176.581 176.117 0.127 0.000 1.115 72 I CA -1.028 60.335 61.300 0.105 0.000 1.045 72 I CB 1.015 39.094 38.000 0.131 0.000 1.238 72 I HN 0.862 nan 8.210 nan 0.000 0.424 73 C N 5.021 124.384 119.300 0.105 0.000 2.703 73 C HA 0.557 5.017 4.460 0.000 0.000 0.411 73 C C 2.008 177.086 174.990 0.146 0.000 1.290 73 C CA 0.344 59.434 59.018 0.120 0.000 2.054 73 C CB 0.633 28.421 27.740 0.081 0.000 2.732 73 C HN 1.019 nan 8.230 nan 0.000 0.650 74 A N 3.280 126.221 122.820 0.201 0.000 1.869 74 A HA -0.096 4.225 4.320 0.000 0.000 0.218 74 A C 0.092 177.728 177.584 0.086 0.000 1.203 74 A CA 2.506 54.657 52.037 0.191 0.000 0.638 74 A CB -2.226 16.953 19.000 0.297 0.000 0.831 74 A HN 0.826 nan 8.150 nan 0.000 0.450 75 P HA -0.141 nan 4.420 nan 0.000 0.216 75 P C 1.568 178.918 177.300 0.084 0.000 1.153 75 P CA 1.550 64.692 63.100 0.070 0.000 0.858 75 P CB -0.263 31.473 31.700 0.060 0.000 0.789 76 C N -0.600 118.758 119.300 0.097 0.000 2.435 76 C HA -0.069 4.391 4.460 0.000 0.000 0.279 76 C C 2.636 177.737 174.990 0.185 0.000 1.321 76 C CA 0.509 59.606 59.018 0.131 0.000 1.752 76 C CB -1.319 26.494 27.740 0.121 0.000 1.959 76 C HN 0.302 nan 8.230 nan 0.000 0.500 77 K N 1.153 121.641 120.400 0.147 0.000 2.009 77 K HA -0.202 4.118 4.320 0.000 0.000 0.210 77 K C 1.360 178.085 176.600 0.209 0.000 1.049 77 K CA 2.120 58.520 56.287 0.189 0.000 0.929 77 K CB -0.432 32.077 32.500 0.015 0.000 0.714 77 K HN 0.302 nan 8.250 nan 0.000 0.440 78 D N 0.634 121.090 120.400 0.093 0.000 2.265 78 D HA -0.123 4.518 4.640 0.000 0.000 0.208 78 D C 1.703 178.077 176.300 0.125 0.000 0.977 78 D CA 0.895 54.941 54.000 0.076 0.000 0.871 78 D CB 0.140 40.963 40.800 0.037 0.000 0.925 78 D HN 0.195 nan 8.370 nan 0.000 0.485 79 K N -0.424 120.074 120.400 0.164 0.000 2.137 79 K HA -0.012 4.308 4.320 0.000 0.000 0.202 79 K C 1.967 178.686 176.600 0.199 0.000 1.052 79 K CA 0.102 56.487 56.287 0.163 0.000 0.961 79 K CB -0.714 31.878 32.500 0.154 0.000 0.741 79 K HN 0.217 nan 8.250 nan 0.000 0.452 80 F N 2.304 122.320 119.950 0.110 0.000 2.051 80 F HA -0.164 4.364 4.527 0.000 0.000 0.296 80 F C 2.096 177.969 175.800 0.120 0.000 1.122 80 F CA 1.345 59.406 58.000 0.100 0.000 1.201 80 F CB -0.290 38.777 39.000 0.111 0.000 0.978 80 F HN -0.158 nan 8.300 nan 0.000 0.472 81 L N -0.117 121.379 121.223 0.455 0.000 1.997 81 L HA -0.333 4.007 4.340 0.000 0.000 0.216 81 L C 2.097 179.050 176.870 0.138 0.000 1.074 81 L CA 1.929 56.955 54.840 0.310 0.000 0.763 81 L CB -1.045 41.111 42.059 0.162 0.000 0.890 81 L HN 0.209 nan 8.230 nan 0.000 0.434 82 D N -0.120 120.333 120.400 0.089 0.000 2.354 82 D HA -0.105 4.536 4.640 0.000 0.000 0.216 82 D C 1.070 177.330 176.300 -0.067 0.000 0.970 82 D CA 1.263 55.282 54.000 0.031 0.000 0.905 82 D CB 0.250 41.080 40.800 0.050 0.000 0.903 82 D HN 0.346 nan 8.370 nan 0.000 0.508 83 A N 0.129 122.851 122.820 -0.163 0.000 2.812 83 A HA 0.177 4.498 4.320 0.000 0.000 0.294 83 A C 1.094 178.414 177.584 -0.440 0.000 1.014 83 A CA -0.366 51.419 52.037 -0.420 0.000 1.024 83 A CB 0.181 18.811 19.000 -0.616 0.000 1.162 83 A HN 0.008 nan 8.150 nan 0.000 0.511 84 L N -1.441 119.632 121.223 -0.250 0.000 2.109 84 L HA 0.300 4.640 4.340 0.000 0.000 0.207 84 L C 0.806 177.380 176.870 -0.493 0.000 1.086 84 L CA 2.082 56.738 54.840 -0.307 0.000 0.760 84 L CB -0.507 41.565 42.059 0.021 0.000 0.910 84 L HN 0.548 nan 8.230 nan 0.000 0.437 85 F N -1.787 118.093 119.950 -0.116 0.000 2.815 85 F HA 0.282 4.809 4.527 0.000 0.000 0.323 85 F C 0.169 175.988 175.800 0.032 0.000 1.151 85 F CA -0.669 57.324 58.000 -0.011 0.000 1.191 85 F CB 0.293 39.326 39.000 0.055 0.000 1.069 85 F HN -0.285 nan 8.300 nan 0.000 0.514 86 L N 1.269 122.435 121.223 -0.095 0.000 2.410 86 L HA 0.134 4.474 4.340 0.000 0.000 0.273 86 L C -0.753 176.005 176.870 -0.185 0.000 1.144 86 L CA 0.248 55.018 54.840 -0.117 0.000 0.863 86 L CB 0.100 41.952 42.059 -0.345 0.000 1.140 86 L HN 0.082 nan 8.230 nan 0.000 0.463 87 Y N 1.035 121.295 120.300 -0.067 0.000 2.562 87 Y HA 0.369 4.919 4.550 0.000 0.000 0.343 87 Y C -0.002 175.895 175.900 -0.004 0.000 1.025 87 Y CA -1.023 57.054 58.100 -0.038 0.000 1.082 87 Y CB 1.608 40.047 38.460 -0.034 0.000 1.264 87 Y HN 0.463 nan 8.280 nan 0.000 0.478 88 D N 1.326 121.825 120.400 0.165 0.000 2.175 88 D HA 0.105 4.745 4.640 0.000 0.000 0.248 88 D C 0.324 176.696 176.300 0.121 0.000 1.047 88 D CA -0.109 53.969 54.000 0.130 0.000 0.883 88 D CB 1.416 42.291 40.800 0.126 0.000 1.180 88 D HN 0.624 nan 8.370 nan 0.000 0.438 89 D N 1.703 122.153 120.400 0.084 0.000 2.192 89 D HA -0.276 4.364 4.640 0.000 0.000 0.189 89 D C 1.232 177.563 176.300 0.053 0.000 1.007 89 D CA 1.782 55.814 54.000 0.053 0.000 0.859 89 D CB -0.069 40.755 40.800 0.041 0.000 0.936 89 D HN 0.631 nan 8.370 nan 0.000 0.447 90 D N -0.483 119.968 120.400 0.085 0.000 2.271 90 D HA -0.082 4.558 4.640 0.000 0.000 0.207 90 D C 1.563 177.906 176.300 0.072 0.000 0.983 90 D CA 1.969 56.032 54.000 0.105 0.000 0.878 90 D CB -0.306 40.597 40.800 0.171 0.000 0.920 90 D HN 0.418 nan 8.370 nan 0.000 0.479 91 G N -2.153 106.680 108.800 0.055 0.000 2.229 91 G HA2 -0.211 3.750 3.960 0.000 0.000 0.189 91 G HA3 -0.211 3.750 3.960 0.000 0.000 0.189 91 G C -0.143 174.706 174.900 -0.086 0.000 1.000 91 G CA -0.129 44.926 45.100 -0.076 0.000 0.663 91 G HN 0.333 nan 8.290 nan 0.000 0.493 92 Y N 0.745 121.094 120.300 0.082 0.000 2.374 92 Y HA 0.606 5.156 4.550 0.000 0.000 0.322 92 Y C 1.013 176.882 175.900 -0.051 0.000 1.275 92 Y CA -0.369 57.758 58.100 0.046 0.000 1.307 92 Y CB 0.757 39.222 38.460 0.008 0.000 1.282 92 Y HN 0.142 nan 8.280 nan 0.000 0.509 93 Q N 0.827 120.592 119.800 -0.058 0.000 2.271 93 Q HA -0.018 4.322 4.340 0.000 0.000 0.273 93 Q C 1.270 177.158 176.000 -0.185 0.000 1.051 93 Q CA 0.132 55.674 55.803 -0.435 0.000 0.901 93 Q CB 0.928 29.405 28.738 -0.435 0.000 1.174 93 Q HN 0.920 nan 8.270 nan 0.000 0.385 94 S N 4.046 119.629 115.700 -0.196 0.000 2.359 94 S HA -0.143 4.327 4.470 0.000 0.000 0.223 94 S C 0.170 174.948 174.600 0.298 0.000 1.039 94 S CA 1.247 59.478 58.200 0.052 0.000 1.042 94 S CB 0.033 63.241 63.200 0.013 0.000 0.915 94 S HN 0.641 nan 8.310 nan 0.000 0.439 95 Y N -0.684 119.499 120.300 -0.194 0.000 2.596 95 Y HA 0.436 4.986 4.550 0.000 0.000 0.326 95 Y C 0.750 176.528 175.900 -0.205 0.000 1.167 95 Y CA -1.703 56.293 58.100 -0.174 0.000 1.246 95 Y CB 0.531 38.889 38.460 -0.171 0.000 1.347 95 Y HN 0.118 nan 8.280 nan 0.000 0.515 96 C N 1.325 120.627 119.300 0.004 0.000 2.648 96 C HA 0.026 4.486 4.460 0.000 0.000 0.419 96 C C 1.614 176.528 174.990 -0.126 0.000 1.352 96 C CA 0.065 59.031 59.018 -0.087 0.000 1.816 96 C CB -0.507 27.207 27.740 -0.045 0.000 2.598 96 C HN 0.938 nan 8.230 nan 0.000 0.598 97 S N 3.854 119.390 115.700 -0.274 0.000 2.442 97 S HA -0.102 4.368 4.470 0.000 0.000 0.236 97 S C 1.434 176.127 174.600 0.155 0.000 1.007 97 S CA 1.607 59.680 58.200 -0.211 0.000 0.965 97 S CB -0.155 62.745 63.200 -0.501 0.000 0.773 97 S HN 0.840 nan 8.310 nan 0.000 0.504 98 I N 0.019 120.681 120.570 0.154 0.000 3.039 98 I HA 0.021 4.191 4.170 0.000 0.000 0.270 98 I C 2.249 178.508 176.117 0.236 0.000 1.150 98 I CA 0.605 62.044 61.300 0.233 0.000 1.448 98 I CB -0.003 37.930 38.000 -0.112 0.000 1.197 98 I HN 0.473 nan 8.210 nan 0.000 0.450 99 C N -1.748 117.631 119.300 0.132 0.000 3.123 99 C HA 0.357 4.818 4.460 0.000 0.000 0.399 99 C C 1.270 176.345 174.990 0.142 0.000 1.320 99 C CA -0.500 58.597 59.018 0.131 0.000 1.949 99 C CB 0.082 27.845 27.740 0.037 0.000 2.692 99 C HN 0.662 nan 8.230 nan 0.000 0.623 100 C N 2.211 121.563 119.300 0.086 0.000 4.677 100 C HA -0.079 4.381 4.460 0.000 0.000 0.268 100 C C 0.416 175.402 174.990 -0.007 0.000 1.144 100 C CA 0.362 59.436 59.018 0.094 0.000 2.064 100 C CB -3.491 24.346 27.740 0.162 0.000 1.491 100 C HN 0.750 nan 8.230 nan 0.000 0.685 101 S N 0.895 116.563 115.700 -0.054 0.000 2.494 101 S HA 0.398 4.868 4.470 0.000 0.000 0.312 101 S C 1.544 176.025 174.600 -0.199 0.000 1.121 101 S CA 0.565 58.692 58.200 -0.122 0.000 1.068 101 S CB 1.081 64.241 63.200 -0.067 0.000 1.141 101 S HN 0.863 nan 8.310 nan 0.000 0.527 102 G N 2.617 111.179 108.800 -0.396 0.000 2.621 102 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 102 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 102 G C 0.878 175.659 174.900 -0.199 0.000 1.127 102 G CA 0.806 45.652 45.100 -0.424 0.000 0.747 102 G HN 0.613 nan 8.290 nan 0.000 0.561 103 E N -0.455 119.661 120.200 -0.140 0.000 2.587 103 E HA 0.065 4.415 4.350 0.000 0.000 0.260 103 E C 1.060 177.621 176.600 -0.064 0.000 0.928 103 E CA 0.251 56.605 56.400 -0.077 0.000 1.084 103 E CB -0.092 29.580 29.700 -0.046 0.000 2.100 103 E HN 0.237 nan 8.360 nan 0.000 0.551 104 T N 1.730 116.268 114.554 -0.026 0.000 2.561 104 T HA 0.010 4.360 4.350 0.000 0.000 0.245 104 T C -0.036 174.490 174.700 -0.291 0.000 1.071 104 T CA 0.322 62.376 62.100 -0.078 0.000 1.368 104 T CB -0.823 68.084 68.868 0.066 0.000 1.061 104 T HN 0.054 nan 8.240 nan 0.000 0.511 105 L N 4.151 125.148 121.223 -0.377 0.000 2.325 105 L HA 0.506 4.846 4.340 0.000 0.000 0.281 105 L C 0.005 176.636 176.870 -0.398 0.000 1.004 105 L CA -0.943 53.715 54.840 -0.303 0.000 0.823 105 L CB 1.736 43.697 42.059 -0.164 0.000 1.236 105 L HN 0.548 nan 8.230 nan 0.000 0.415 106 L N 5.062 126.118 121.223 -0.277 0.000 2.337 106 L HA 0.476 4.817 4.340 0.000 0.000 0.269 106 L C 0.106 177.048 176.870 0.120 0.000 1.018 106 L CA -0.405 54.303 54.840 -0.220 0.000 0.876 106 L CB 1.453 43.273 42.059 -0.398 0.000 1.236 106 L HN 0.531 nan 8.230 nan 0.000 0.436 107 I N 1.321 121.926 120.570 0.057 0.000 2.836 107 I HA -0.054 4.117 4.170 0.000 0.000 0.285 107 I C 0.522 176.884 176.117 0.407 0.000 1.174 107 I CA 0.134 61.495 61.300 0.101 0.000 1.405 107 I CB 1.140 39.019 38.000 -0.201 0.000 1.385 107 I HN 0.571 nan 8.210 nan 0.000 0.594 108 C N 4.968 124.463 119.300 0.325 0.000 2.369 108 C HA 0.438 4.898 4.460 0.000 0.000 0.358 108 C C 1.681 176.780 174.990 0.182 0.000 1.274 108 C CA -0.269 58.876 59.018 0.210 0.000 1.935 108 C CB 0.050 27.852 27.740 0.104 0.000 2.431 108 C HN 1.007 nan 8.230 nan 0.000 0.545 109 G N 4.137 113.003 108.800 0.109 0.000 2.418 109 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 109 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 109 G C 0.856 175.818 174.900 0.103 0.000 1.158 109 G CA 0.189 45.355 45.100 0.110 0.000 0.771 109 G HN 0.830 nan 8.290 nan 0.000 0.545 110 N N 1.243 119.979 118.700 0.060 0.000 2.357 110 N HA 0.014 4.754 4.740 0.000 0.000 0.257 110 N C -1.499 174.091 175.510 0.133 0.000 1.250 110 N CA -0.772 52.326 53.050 0.080 0.000 0.862 110 N CB 1.605 40.127 38.487 0.058 0.000 1.066 110 N HN -0.053 nan 8.380 nan 0.000 0.468 111 P HA -0.019 nan 4.420 nan 0.000 0.221 111 P C 0.113 177.534 177.300 0.202 0.000 1.150 111 P CA 1.048 64.259 63.100 0.186 0.000 0.800 111 P CB 0.271 32.079 31.700 0.179 0.000 0.787 112 D N -1.768 118.741 120.400 0.181 0.000 2.349 112 D HA -0.006 4.634 4.640 0.000 0.000 0.224 112 D C 0.181 176.544 176.300 0.106 0.000 1.029 112 D CA 0.329 54.435 54.000 0.177 0.000 0.879 112 D CB -0.033 40.875 40.800 0.179 0.000 0.906 112 D HN 0.169 nan 8.370 nan 0.000 0.528 113 C N 1.352 120.713 119.300 0.101 0.000 2.341 113 C HA 0.340 4.800 4.460 0.000 0.000 0.338 113 C C 1.691 176.726 174.990 0.076 0.000 1.257 113 C CA -0.261 58.819 59.018 0.103 0.000 1.883 113 C CB 0.627 28.441 27.740 0.125 0.000 2.334 113 C HN 0.336 nan 8.230 nan 0.000 0.524 114 T N 1.662 116.252 114.554 0.060 0.000 3.040 114 T HA 0.245 4.595 4.350 0.000 0.000 0.266 114 T C 0.547 175.360 174.700 0.189 0.000 1.005 114 T CA -0.245 61.871 62.100 0.027 0.000 0.906 114 T CB -0.107 68.769 68.868 0.013 0.000 1.082 114 T HN 0.752 nan 8.240 nan 0.000 0.531 115 R N 0.495 121.063 120.500 0.114 0.000 2.643 115 R HA 0.575 4.915 4.340 0.000 0.000 0.270 115 R C -0.576 175.757 176.300 0.056 0.000 1.061 115 R CA -0.396 55.698 56.100 -0.010 0.000 1.107 115 R CB 0.342 30.604 30.300 -0.062 0.000 0.999 115 R HN 0.271 nan 8.270 nan 0.000 0.460 116 C N 1.284 120.498 119.300 -0.143 0.000 2.994 116 C HA 0.613 5.074 4.460 0.000 0.000 0.304 116 C C -1.000 173.839 174.990 -0.252 0.000 1.273 116 C CA -0.876 58.123 59.018 -0.033 0.000 1.537 116 C CB 1.091 28.800 27.740 -0.052 0.000 2.001 116 C HN 0.743 nan 8.230 nan 0.000 0.471 117 Y N -1.081 119.259 120.300 0.067 0.000 2.634 117 Y HA 0.552 5.102 4.550 0.000 0.000 0.340 117 Y C 0.487 176.305 175.900 -0.137 0.000 1.058 117 Y CA -0.684 57.434 58.100 0.030 0.000 1.081 117 Y CB 0.793 39.365 38.460 0.188 0.000 1.295 117 Y HN 0.665 nan 8.280 nan 0.000 0.487 118 C N 1.124 120.464 119.300 0.066 0.000 2.580 118 C HA 0.182 4.642 4.460 0.000 0.000 0.371 118 C C 1.713 176.655 174.990 -0.079 0.000 1.308 118 C CA -0.108 58.880 59.018 -0.051 0.000 2.428 118 C CB -0.200 27.542 27.740 0.004 0.000 2.529 118 C HN 0.898 nan 8.230 nan 0.000 0.657 119 F N 0.340 120.276 119.950 -0.022 0.000 2.188 119 F HA -0.036 4.491 4.527 0.000 0.000 0.289 119 F C 2.366 178.134 175.800 -0.054 0.000 1.082 119 F CA 1.342 59.310 58.000 -0.052 0.000 1.282 119 F CB -0.122 38.837 39.000 -0.069 0.000 1.060 119 F HN 0.770 nan 8.300 nan 0.000 0.493 120 E N -0.360 119.937 120.200 0.161 0.000 2.110 120 E HA -0.228 4.122 4.350 0.000 0.000 0.193 120 E C 2.201 178.808 176.600 0.012 0.000 0.988 120 E CA 1.633 58.068 56.400 0.058 0.000 0.804 120 E CB -0.939 28.781 29.700 0.032 0.000 0.745 120 E HN 0.342 nan 8.360 nan 0.000 0.458 121 C N 0.747 120.049 119.300 0.002 0.000 2.413 121 C HA -0.128 4.333 4.460 0.000 0.000 0.276 121 C C 2.759 177.699 174.990 -0.084 0.000 1.236 121 C CA 1.010 59.999 59.018 -0.049 0.000 1.735 121 C CB -0.773 26.948 27.740 -0.032 0.000 2.031 121 C HN 0.432 nan 8.230 nan 0.000 0.474 122 V N 1.258 121.145 119.914 -0.044 0.000 2.220 122 V HA -0.248 3.873 4.120 0.000 0.000 0.246 122 V C 2.186 178.243 176.094 -0.061 0.000 1.049 122 V CA 2.466 64.726 62.300 -0.067 0.000 1.003 122 V CB -0.857 30.963 31.823 -0.005 0.000 0.634 122 V HN 0.526 nan 8.190 nan 0.000 0.444 123 D N -0.249 120.140 120.400 -0.018 0.000 2.123 123 D HA -0.174 4.466 4.640 0.000 0.000 0.196 123 D C 2.371 178.648 176.300 -0.038 0.000 0.992 123 D CA 1.862 55.850 54.000 -0.020 0.000 0.833 123 D CB -0.271 40.525 40.800 -0.007 0.000 0.954 123 D HN 0.435 nan 8.370 nan 0.000 0.455 124 S N 0.012 115.686 115.700 -0.044 0.000 2.351 124 S HA -0.137 4.333 4.470 0.000 0.000 0.220 124 S C 2.070 176.627 174.600 -0.072 0.000 1.035 124 S CA 1.003 59.172 58.200 -0.052 0.000 1.031 124 S CB -0.090 63.077 63.200 -0.055 0.000 0.928 124 S HN 0.080 nan 8.310 nan 0.000 0.433 125 L N 0.453 121.608 121.223 -0.113 0.000 2.202 125 L HA 0.168 4.508 4.340 0.000 0.000 0.205 125 L C 2.187 178.975 176.870 -0.137 0.000 1.083 125 L CA 0.386 55.141 54.840 -0.142 0.000 0.790 125 L CB -0.511 41.415 42.059 -0.221 0.000 0.942 125 L HN 0.156 nan 8.230 nan 0.000 0.452 126 V N -0.746 119.082 119.914 -0.143 0.000 2.298 126 V HA 0.272 4.392 4.120 0.000 0.000 0.226 126 V C 0.995 177.061 176.094 -0.048 0.000 1.053 126 V CA 1.137 63.373 62.300 -0.106 0.000 1.029 126 V CB -0.752 31.022 31.823 -0.081 0.000 0.659 126 V HN 0.384 nan 8.190 nan 0.000 0.470 127 G N -0.915 107.868 108.800 -0.028 0.000 2.732 127 G HA2 0.571 4.531 3.960 0.000 0.000 0.296 127 G HA3 0.571 4.531 3.960 0.000 0.000 0.296 127 G C -3.433 171.460 174.900 -0.012 0.000 1.448 127 G CA -1.025 44.067 45.100 -0.014 0.000 0.911 127 G HN 0.161 nan 8.290 nan 0.000 0.528 128 P HA 0.329 nan 4.420 nan 0.000 0.268 128 P C 1.022 178.314 177.300 -0.014 0.000 1.204 128 P CA 1.701 64.792 63.100 -0.014 0.000 0.768 128 P CB 1.154 32.846 31.700 -0.013 0.000 0.842 129 G N 1.782 110.570 108.800 -0.020 0.000 2.159 129 G HA2 -0.291 3.669 3.960 0.000 0.000 0.256 129 G HA3 -0.291 3.669 3.960 0.000 0.000 0.256 129 G C 0.944 175.837 174.900 -0.013 0.000 0.977 129 G CA 0.673 45.760 45.100 -0.022 0.000 0.652 129 G HN 0.580 nan 8.290 nan 0.000 0.531 130 T N -1.272 113.280 114.554 -0.004 0.000 2.852 130 T HA 0.055 4.405 4.350 0.000 0.000 0.256 130 T C 2.754 177.452 174.700 -0.002 0.000 1.038 130 T CA 1.887 63.990 62.100 0.005 0.000 1.141 130 T CB -0.724 68.157 68.868 0.022 0.000 0.869 130 T HN 1.344 nan 8.240 nan 0.000 0.439 131 S N 2.080 117.793 115.700 0.023 0.000 2.392 131 S HA -0.071 4.399 4.470 0.000 0.000 0.232 131 S C 2.334 176.989 174.600 0.091 0.000 1.041 131 S CA 1.447 59.709 58.200 0.103 0.000 1.026 131 S CB -1.598 61.755 63.200 0.255 0.000 0.845 131 S HN 0.706 nan 8.310 nan 0.000 0.465 132 G N 1.874 110.675 108.800 0.002 0.000 2.414 132 G HA2 -0.046 3.914 3.960 0.000 0.000 0.215 132 G HA3 -0.046 3.914 3.960 0.000 0.000 0.215 132 G C 1.756 176.671 174.900 0.025 0.000 1.188 132 G CA 1.700 46.793 45.100 -0.012 0.000 0.783 132 G HN 0.858 nan 8.290 nan 0.000 0.537 133 K N 0.423 120.822 120.400 -0.002 0.000 2.034 133 K HA -0.033 4.287 4.320 0.000 0.000 0.214 133 K C 2.617 179.192 176.600 -0.041 0.000 1.051 133 K CA 1.914 58.196 56.287 -0.009 0.000 0.931 133 K CB -1.265 31.233 32.500 -0.004 0.000 0.715 133 K HN 0.219 nan 8.250 nan 0.000 0.446 134 V N 0.709 120.556 119.914 -0.111 0.000 2.233 134 V HA -0.302 3.818 4.120 0.000 0.000 0.247 134 V C 2.554 178.515 176.094 -0.221 0.000 1.050 134 V CA 2.470 64.577 62.300 -0.322 0.000 1.010 134 V CB -0.659 30.797 31.823 -0.611 0.000 0.637 134 V HN 0.876 nan 8.190 nan 0.000 0.444 135 H N 0.180 119.170 119.070 -0.133 0.000 2.492 135 H HA -0.147 4.409 4.556 0.000 0.000 0.296 135 H C 2.008 177.322 175.328 -0.024 0.000 1.095 135 H CA 1.592 57.627 56.048 -0.022 0.000 1.281 135 H CB -0.096 29.754 29.762 0.146 0.000 1.374 135 H HN 0.419 nan 8.280 nan 0.000 0.545 136 A N 0.552 123.378 122.820 0.010 0.000 1.929 136 A HA 0.020 4.341 4.320 0.000 0.000 0.216 136 A C 1.388 178.947 177.584 -0.041 0.000 1.176 136 A CA 0.731 52.767 52.037 -0.003 0.000 0.628 136 A CB -0.353 18.659 19.000 0.021 0.000 0.816 136 A HN 0.414 nan 8.150 nan 0.000 0.444 137 M N -0.528 119.047 119.600 -0.042 0.000 2.184 137 M HA 0.113 4.593 4.480 0.000 0.000 0.296 137 M C 1.246 177.541 176.300 -0.009 0.000 1.165 137 M CA 0.104 55.402 55.300 -0.003 0.000 1.175 137 M CB 0.377 33.005 32.600 0.047 0.000 1.392 137 M HN 0.198 nan 8.290 nan 0.000 0.457 138 S N -0.171 115.545 115.700 0.027 0.000 2.517 138 S HA 0.070 4.541 4.470 0.000 0.000 0.228 138 S C 0.406 175.045 174.600 0.065 0.000 1.060 138 S CA 0.075 58.291 58.200 0.027 0.000 0.937 138 S CB 0.125 63.340 63.200 0.025 0.000 0.840 138 S HN 0.792 nan 8.310 nan 0.000 0.546 139 N N 0.569 119.320 118.700 0.085 0.000 2.621 139 N HA 0.206 4.946 4.740 0.000 0.000 0.237 139 N C -1.527 174.074 175.510 0.152 0.000 0.997 139 N CA -0.294 52.817 53.050 0.101 0.000 0.918 139 N CB 0.811 39.337 38.487 0.064 0.000 1.122 139 N HN 0.326 nan 8.380 nan 0.000 0.510 140 W N 3.438 124.722 121.300 -0.027 0.000 2.516 140 W HA 0.559 5.219 4.660 0.000 0.000 0.343 140 W C -0.845 175.644 176.519 -0.049 0.000 1.094 140 W CA -0.874 56.439 57.345 -0.054 0.000 1.250 140 W CB 1.209 30.627 29.460 -0.071 0.000 1.308 140 W HN 0.244 nan 8.180 nan 0.000 0.588 141 V N 4.906 124.282 119.914 -0.896 0.000 2.409 141 V HA 0.315 4.436 4.120 0.000 0.000 0.290 141 V C 0.617 175.848 176.094 -1.439 0.000 1.017 141 V CA -1.630 60.167 62.300 -0.839 0.000 0.841 141 V CB -0.706 30.878 31.823 -0.399 0.000 1.003 141 V HN 0.889 nan 8.190 nan 0.000 0.426 142 C N 3.795 122.260 119.300 -1.391 0.000 2.867 142 C HA 0.106 4.566 4.460 0.000 0.000 0.385 142 C C 1.501 176.030 174.990 -0.768 0.000 1.270 142 C CA 0.285 58.529 59.018 -1.290 0.000 2.000 142 C CB -0.747 26.829 27.740 -0.274 0.000 2.664 142 C HN 0.857 nan 8.230 nan 0.000 0.730 143 Y N 0.659 120.800 120.300 -0.266 0.000 2.373 143 Y HA 0.074 4.624 4.550 0.000 0.000 0.293 143 Y C 2.301 178.210 175.900 0.015 0.000 1.129 143 Y CA 1.086 59.172 58.100 -0.023 0.000 1.226 143 Y CB -0.472 38.094 38.460 0.176 0.000 1.000 143 Y HN 0.539 nan 8.280 nan 0.000 0.549 144 L N -2.111 119.192 121.223 0.133 0.000 2.492 144 L HA -0.134 4.206 4.340 0.000 0.000 0.223 144 L C 1.904 178.866 176.870 0.154 0.000 1.132 144 L CA 0.167 55.011 54.840 0.007 0.000 0.850 144 L CB -0.383 41.554 42.059 -0.203 0.000 0.966 144 L HN 0.378 nan 8.230 nan 0.000 0.454 145 C N -0.258 119.083 119.300 0.069 0.000 2.576 145 C HA 0.064 4.524 4.460 0.000 0.000 0.281 145 C C 1.479 176.513 174.990 0.074 0.000 1.292 145 C CA -0.383 58.684 59.018 0.081 0.000 1.697 145 C CB -0.304 27.419 27.740 -0.028 0.000 2.109 145 C HN 0.234 nan 8.230 nan 0.000 0.497 146 L N 1.432 122.653 121.223 -0.004 0.000 2.479 146 L HA 0.295 4.635 4.340 0.000 0.000 0.248 146 L C -1.240 175.669 176.870 0.065 0.000 1.205 146 L CA -0.970 53.876 54.840 0.009 0.000 0.817 146 L CB -1.814 40.223 42.059 -0.036 0.000 1.162 146 L HN 0.053 nan 8.230 nan 0.000 0.486 147 P HA -0.068 nan 4.420 nan 0.000 0.216 147 P C 0.632 177.984 177.300 0.087 0.000 1.156 147 P CA 0.604 63.749 63.100 0.075 0.000 0.855 147 P CB -0.062 31.662 31.700 0.040 0.000 0.786 148 S N -0.011 115.734 115.700 0.074 0.000 2.657 148 S HA -0.068 4.403 4.470 0.000 0.000 0.318 148 S C 0.959 175.627 174.600 0.114 0.000 1.244 148 S CA 0.491 58.743 58.200 0.087 0.000 1.024 148 S CB -0.502 62.753 63.200 0.091 0.000 0.714 148 S HN 0.213 nan 8.310 nan 0.000 0.478 149 S N 0.828 116.590 115.700 0.103 0.000 2.604 149 S HA 0.243 4.713 4.470 0.000 0.000 0.235 149 S C 0.484 175.145 174.600 0.102 0.000 1.043 149 S CA -0.356 57.910 58.200 0.109 0.000 0.997 149 S CB 0.177 63.431 63.200 0.091 0.000 0.956 149 S HN 0.799 nan 8.310 nan 0.000 0.535 150 R N 2.003 122.558 120.500 0.091 0.000 2.346 150 R HA 0.604 4.944 4.340 0.000 0.000 0.311 150 R C -1.124 175.231 176.300 0.092 0.000 0.983 150 R CA 0.141 56.285 56.100 0.074 0.000 0.880 150 R CB 0.722 31.056 30.300 0.058 0.000 1.100 150 R HN -0.020 nan 8.270 nan 0.000 0.453 151 S N 2.865 118.606 115.700 0.068 0.000 2.835 151 S HA 0.388 4.858 4.470 0.000 0.000 0.140 151 S C 0.022 174.626 174.600 0.007 0.000 1.131 151 S CA -0.397 57.849 58.200 0.077 0.000 1.110 151 S CB 0.658 63.935 63.200 0.129 0.000 1.683 151 S HN 1.114 nan 8.310 nan 0.000 0.473 152 G N 1.912 110.720 108.800 0.012 0.000 2.652 152 G HA2 -0.273 3.687 3.960 0.000 0.000 0.278 152 G HA3 -0.273 3.687 3.960 0.000 0.000 0.278 152 G C 0.280 175.167 174.900 -0.021 0.000 1.263 152 G CA 0.367 45.461 45.100 -0.011 0.000 0.966 152 G HN 0.583 nan 8.290 nan 0.000 0.544 153 L N 0.280 121.474 121.223 -0.048 0.000 2.701 153 L HA 0.482 4.822 4.340 0.000 0.000 0.238 153 L C 0.973 177.808 176.870 -0.058 0.000 1.106 153 L CA -0.133 54.681 54.840 -0.044 0.000 0.898 153 L CB 0.604 42.633 42.059 -0.050 0.000 1.188 153 L HN 0.373 nan 8.230 nan 0.000 0.508 154 L N 1.697 122.856 121.223 -0.107 0.000 2.407 154 L HA 0.208 4.548 4.340 0.000 0.000 0.282 154 L C 0.012 176.880 176.870 -0.004 0.000 1.110 154 L CA 0.635 55.384 54.840 -0.151 0.000 0.863 154 L CB 0.358 42.182 42.059 -0.392 0.000 1.207 154 L HN 0.115 nan 8.230 nan 0.000 0.454 155 Q N 4.790 124.656 119.800 0.111 0.000 2.337 155 Q HA 0.407 4.748 4.340 0.000 0.000 0.266 155 Q C -0.786 175.374 176.000 0.268 0.000 1.023 155 Q CA -0.907 54.996 55.803 0.167 0.000 0.829 155 Q CB 1.398 30.200 28.738 0.107 0.000 1.306 155 Q HN 0.660 nan 8.270 nan 0.000 0.449 156 R N 3.723 124.330 120.500 0.178 0.000 2.216 156 R HA 0.263 4.603 4.340 0.000 0.000 0.332 156 R C -0.531 175.774 176.300 0.009 0.000 1.056 156 R CA -0.288 55.789 56.100 -0.039 0.000 0.901 156 R CB 0.608 30.879 30.300 -0.048 0.000 1.039 156 R HN 0.645 nan 8.270 nan 0.000 0.456 157 R N 1.779 122.264 120.500 -0.026 0.000 2.698 157 R HA 0.006 4.346 4.340 0.000 0.000 0.266 157 R C 0.357 176.762 176.300 0.174 0.000 1.026 157 R CA 0.464 56.613 56.100 0.082 0.000 1.102 157 R CB 0.215 30.567 30.300 0.087 0.000 0.978 157 R HN 0.613 nan 8.270 nan 0.000 0.436 158 R N 2.352 122.946 120.500 0.157 0.000 2.441 158 R HA 0.086 4.426 4.340 0.000 0.000 0.284 158 R C 0.242 176.637 176.300 0.158 0.000 1.070 158 R CA -0.623 55.578 56.100 0.167 0.000 1.047 158 R CB -0.100 30.269 30.300 0.115 0.000 1.016 158 R HN 0.555 nan 8.270 nan 0.000 0.477 159 K N 2.093 122.563 120.400 0.118 0.000 3.689 159 K HA -0.144 4.176 4.320 0.000 0.000 0.276 159 K C 0.897 177.522 176.600 0.042 0.000 0.932 159 K CA 1.175 57.467 56.287 0.009 0.000 0.758 159 K CB -1.503 31.012 32.500 0.026 0.000 1.500 159 K HN 1.012 nan 8.250 nan 0.000 0.448 160 W N -0.144 121.159 121.300 0.005 0.000 2.539 160 W HA 0.055 4.715 4.660 0.000 0.000 0.281 160 W C 1.374 177.891 176.519 -0.005 0.000 1.220 160 W CA 0.120 57.453 57.345 -0.021 0.000 1.332 160 W CB -0.635 28.778 29.460 -0.079 0.000 1.095 160 W HN 0.158 nan 8.180 nan 0.000 0.571 161 R N 1.602 121.688 120.500 -0.689 0.000 2.154 161 R HA -0.185 4.155 4.340 0.000 0.000 0.248 161 R C 2.565 178.807 176.300 -0.098 0.000 1.155 161 R CA 2.727 58.503 56.100 -0.540 0.000 0.979 161 R CB -0.469 29.332 30.300 -0.832 0.000 0.869 161 R HN 0.299 nan 8.270 nan 0.000 0.452 162 S N -0.081 115.578 115.700 -0.069 0.000 2.406 162 S HA -0.150 4.320 4.470 0.000 0.000 0.224 162 S C 1.994 176.654 174.600 0.099 0.000 1.030 162 S CA 0.654 58.870 58.200 0.026 0.000 0.958 162 S CB -0.081 63.125 63.200 0.009 0.000 0.811 162 S HN 0.245 nan 8.310 nan 0.000 0.489 163 Q N 1.433 121.304 119.800 0.118 0.000 2.124 163 Q HA 0.083 4.423 4.340 0.000 0.000 0.202 163 Q C 2.020 178.135 176.000 0.192 0.000 0.977 163 Q CA 1.335 57.227 55.803 0.149 0.000 0.850 163 Q CB -0.584 28.242 28.738 0.146 0.000 0.901 163 Q HN 0.633 nan 8.270 nan 0.000 0.429 164 L N -0.004 121.349 121.223 0.215 0.000 2.141 164 L HA -0.154 4.186 4.340 0.000 0.000 0.209 164 L C 2.394 179.459 176.870 0.326 0.000 1.094 164 L CA 1.334 56.320 54.840 0.244 0.000 0.763 164 L CB -0.248 41.984 42.059 0.290 0.000 0.908 164 L HN 0.293 nan 8.230 nan 0.000 0.437 165 K N -0.147 120.410 120.400 0.262 0.000 1.991 165 K HA -0.154 4.166 4.320 0.000 0.000 0.207 165 K C 2.058 178.830 176.600 0.287 0.000 1.045 165 K CA 1.163 57.609 56.287 0.265 0.000 0.937 165 K CB -0.173 32.439 32.500 0.187 0.000 0.720 165 K HN 0.349 nan 8.250 nan 0.000 0.438 166 A N 1.380 124.335 122.820 0.225 0.000 1.940 166 A HA -0.245 4.075 4.320 0.000 0.000 0.221 166 A C 1.966 179.681 177.584 0.219 0.000 1.190 166 A CA 1.815 53.966 52.037 0.190 0.000 0.647 166 A CB -0.949 18.145 19.000 0.156 0.000 0.821 166 A HN 0.523 nan 8.150 nan 0.000 0.457 167 F N -0.892 119.127 119.950 0.115 0.000 1.982 167 F HA -0.220 4.307 4.527 0.000 0.000 0.296 167 F C 2.171 178.047 175.800 0.128 0.000 1.199 167 F CA 2.269 60.321 58.000 0.085 0.000 1.174 167 F CB -1.161 37.876 39.000 0.062 0.000 0.963 167 F HN 0.370 nan 8.300 nan 0.000 0.495 168 Y N 1.671 122.112 120.300 0.234 0.000 2.062 168 Y HA -0.386 4.164 4.550 0.000 0.000 0.273 168 Y C 2.384 178.281 175.900 -0.005 0.000 1.206 168 Y CA 2.397 60.556 58.100 0.099 0.000 1.125 168 Y CB -1.172 37.435 38.460 0.245 0.000 0.951 168 Y HN 0.298 nan 8.280 nan 0.000 0.501 169 D N -0.271 120.339 120.400 0.349 0.000 2.133 169 D HA -0.236 4.404 4.640 0.000 0.000 0.195 169 D C 2.366 178.654 176.300 -0.020 0.000 0.997 169 D CA 1.989 56.108 54.000 0.199 0.000 0.840 169 D CB -0.361 40.556 40.800 0.196 0.000 0.947 169 D HN 0.542 nan 8.370 nan 0.000 0.452 170 R N 0.589 121.056 120.500 -0.055 0.000 2.066 170 R HA -0.053 4.287 4.340 0.000 0.000 0.224 170 R C 1.685 177.857 176.300 -0.212 0.000 1.122 170 R CA 0.882 56.920 56.100 -0.104 0.000 0.974 170 R CB 0.179 30.446 30.300 -0.056 0.000 0.871 170 R HN -0.092 nan 8.270 nan 0.000 0.435 171 E N 0.848 120.810 120.200 -0.396 0.000 2.371 171 E HA 0.037 4.387 4.350 0.000 0.000 0.194 171 E C 0.403 176.759 176.600 -0.406 0.000 1.012 171 E CA 0.199 56.311 56.400 -0.481 0.000 0.860 171 E CB 0.077 29.241 29.700 -0.894 0.000 0.811 171 E HN 0.129 nan 8.360 nan 0.000 0.502 172 S N 0.787 116.211 115.700 -0.459 0.000 2.593 172 S HA 0.008 4.479 4.470 0.000 0.000 0.269 172 S C 1.048 175.488 174.600 -0.267 0.000 1.334 172 S CA -0.179 57.759 58.200 -0.437 0.000 1.015 172 S CB 0.817 63.535 63.200 -0.804 0.000 0.912 172 S HN 0.296 nan 8.310 nan 0.000 0.541 173 E N 1.499 121.589 120.200 -0.184 0.000 2.481 173 E HA 0.150 4.500 4.350 0.000 0.000 0.198 173 E C 0.110 176.661 176.600 -0.081 0.000 1.027 173 E CA -0.088 56.246 56.400 -0.110 0.000 0.900 173 E CB -0.031 29.625 29.700 -0.073 0.000 0.993 173 E HN 0.598 nan 8.360 nan 0.000 0.482 174 N N 0.873 119.514 118.700 -0.098 0.000 3.111 174 N HA 0.158 4.898 4.740 0.000 0.000 0.200 174 N C -2.928 172.558 175.510 -0.041 0.000 1.464 174 N CA -1.057 51.966 53.050 -0.045 0.000 0.758 174 N CB 0.805 39.283 38.487 -0.015 0.000 1.548 174 N HN -0.075 nan 8.380 nan 0.000 0.595 175 P HA 0.270 nan 4.420 nan 0.000 0.272 175 P C -0.542 176.875 177.300 0.195 0.000 1.223 175 P CA -0.108 63.020 63.100 0.047 0.000 0.784 175 P CB 1.158 32.886 31.700 0.046 0.000 0.923 176 L N -0.280 121.156 121.223 0.355 0.000 2.235 176 L HA 0.441 4.781 4.340 0.000 0.000 0.260 176 L C 0.671 177.586 176.870 0.074 0.000 1.025 176 L CA -1.235 53.712 54.840 0.178 0.000 0.836 176 L CB 0.740 42.893 42.059 0.157 0.000 1.395 176 L HN 0.346 nan 8.230 nan 0.000 0.443 177 E N 1.479 121.670 120.200 -0.015 0.000 2.558 177 E HA 0.035 4.385 4.350 0.000 0.000 0.255 177 E C -0.898 175.526 176.600 -0.293 0.000 0.968 177 E CA 0.181 56.474 56.400 -0.179 0.000 0.939 177 E CB 0.477 30.084 29.700 -0.154 0.000 0.921 177 E HN 0.379 nan 8.360 nan 0.000 0.477 178 M N 6.566 125.920 119.600 -0.410 0.000 2.073 178 M HA 0.302 4.782 4.480 0.000 0.000 0.261 178 M C -2.116 174.004 176.300 -0.299 0.000 0.928 178 M CA -0.166 54.920 55.300 -0.356 0.000 1.006 178 M CB 0.607 32.985 32.600 -0.370 0.000 1.893 178 M HN 0.278 nan 8.290 nan 0.000 0.440 179 F N 1.907 121.855 119.950 -0.004 0.000 2.443 179 F HA 0.342 4.869 4.527 0.000 0.000 0.353 179 F C 1.012 176.919 175.800 0.177 0.000 1.101 179 F CA -0.234 57.746 58.000 -0.033 0.000 1.226 179 F CB 0.628 39.428 39.000 -0.334 0.000 1.140 179 F HN 0.558 nan 8.300 nan 0.000 0.557 180 E N 1.878 122.265 120.200 0.312 0.000 2.437 180 E HA 0.047 4.397 4.350 0.000 0.000 0.263 180 E C -0.198 176.641 176.600 0.398 0.000 1.030 180 E CA -0.580 55.984 56.400 0.274 0.000 0.934 180 E CB 0.693 30.479 29.700 0.143 0.000 0.943 180 E HN 0.690 nan 8.360 nan 0.000 0.444 181 T N 0.334 115.055 114.554 0.278 0.000 2.860 181 T HA 0.265 4.615 4.350 0.000 0.000 0.299 181 T C 0.128 174.855 174.700 0.045 0.000 1.045 181 T CA -0.951 61.245 62.100 0.160 0.000 1.071 181 T CB 1.063 69.922 68.868 -0.015 0.000 0.985 181 T HN 0.223 nan 8.240 nan 0.000 0.537 182 V N 3.807 123.743 119.914 0.038 0.000 2.427 182 V HA 0.366 4.486 4.120 0.000 0.000 0.286 182 V C -2.089 173.875 176.094 -0.217 0.000 1.034 182 V CA -2.173 60.087 62.300 -0.066 0.000 0.893 182 V CB 0.954 32.798 31.823 0.035 0.000 0.982 182 V HN 0.793 nan 8.190 nan 0.000 0.452 183 P HA -0.011 nan 4.420 nan 0.000 0.269 183 P C 0.905 177.912 177.300 -0.488 0.000 1.217 183 P CA 0.221 62.903 63.100 -0.697 0.000 0.783 183 P CB 0.736 31.595 31.700 -1.403 0.000 0.898 184 V N 2.553 122.289 119.914 -0.297 0.000 2.379 184 V HA -0.137 3.983 4.120 0.000 0.000 0.245 184 V C 1.252 177.388 176.094 0.070 0.000 1.044 184 V CA 1.522 63.822 62.300 -0.000 0.000 1.036 184 V CB -1.269 30.663 31.823 0.182 0.000 0.664 184 V HN 0.745 nan 8.190 nan 0.000 0.453 185 W N 0.358 121.691 121.300 0.055 0.000 2.961 185 W HA 0.176 4.836 4.660 0.000 0.000 0.240 185 W C 1.756 178.305 176.519 0.050 0.000 1.305 185 W CA 0.129 57.504 57.345 0.051 0.000 1.465 185 W CB -0.447 29.037 29.460 0.040 0.000 1.135 185 W HN 0.040 nan 8.180 nan 0.000 0.688 186 R N 0.749 121.112 120.500 -0.228 0.000 2.344 186 R HA 0.215 4.555 4.340 0.000 0.000 0.209 186 R C 0.568 176.845 176.300 -0.039 0.000 0.886 186 R CA -0.226 55.782 56.100 -0.153 0.000 1.040 186 R CB -0.190 29.919 30.300 -0.319 0.000 1.114 186 R HN 0.225 nan 8.270 nan 0.000 0.547 187 R N 1.847 122.338 120.500 -0.015 0.000 2.640 187 R HA 0.035 4.375 4.340 0.000 0.000 0.270 187 R C 0.055 176.403 176.300 0.080 0.000 1.024 187 R CA 0.765 56.908 56.100 0.072 0.000 1.085 187 R CB 0.355 30.714 30.300 0.098 0.000 0.963 187 R HN 0.107 nan 8.270 nan 0.000 0.426 188 Q N 1.941 121.792 119.800 0.085 0.000 2.458 188 Q HA 0.371 4.711 4.340 0.000 0.000 0.282 188 Q C -2.514 173.465 176.000 -0.035 0.000 1.106 188 Q CA -2.388 53.434 55.803 0.031 0.000 0.814 188 Q CB 1.895 30.634 28.738 0.003 0.000 1.425 188 Q HN 0.323 nan 8.270 nan 0.000 0.437 189 P HA -0.086 nan 4.420 nan 0.000 0.261 189 P C -0.753 176.411 177.300 -0.226 0.000 1.183 189 P CA 0.154 63.238 63.100 -0.027 0.000 0.761 189 P CB 0.351 32.126 31.700 0.124 0.000 0.785 190 V N 5.917 125.622 119.914 -0.347 0.000 2.585 190 V HA 0.090 4.210 4.120 0.000 0.000 0.296 190 V C 0.274 176.188 176.094 -0.301 0.000 1.035 190 V CA 0.055 61.956 62.300 -0.665 0.000 1.084 190 V CB -0.131 31.357 31.823 -0.557 0.000 0.953 190 V HN 0.405 nan 8.190 nan 0.000 0.483 191 R N 5.161 125.508 120.500 -0.255 0.000 2.229 191 R HA 0.619 4.960 4.340 0.000 0.000 0.332 191 R C -0.997 175.314 176.300 0.019 0.000 0.989 191 R CA -0.518 55.575 56.100 -0.012 0.000 0.842 191 R CB 1.696 32.056 30.300 0.101 0.000 1.119 191 R HN 0.641 nan 8.270 nan 0.000 0.456 192 V N 4.172 124.056 119.914 -0.051 0.000 2.769 192 V HA 0.449 4.570 4.120 0.000 0.000 0.312 192 V C -0.730 175.077 176.094 -0.477 0.000 1.058 192 V CA -0.998 61.172 62.300 -0.217 0.000 0.952 192 V CB 1.944 33.651 31.823 -0.193 0.000 1.019 192 V HN 0.494 nan 8.190 nan 0.000 0.445 193 L N 4.002 124.810 121.223 -0.691 0.000 2.415 193 L HA 0.686 5.026 4.340 0.000 0.000 0.268 193 L C -0.125 176.586 176.870 -0.266 0.000 0.984 193 L CA -0.033 54.344 54.840 -0.772 0.000 0.853 193 L CB 1.742 42.899 42.059 -1.503 0.000 1.215 193 L HN 0.705 nan 8.230 nan 0.000 0.419 194 S N 5.597 121.213 115.700 -0.140 0.000 2.456 194 S HA 0.758 5.228 4.470 0.000 0.000 0.316 194 S C -0.476 174.150 174.600 0.043 0.000 1.089 194 S CA -0.779 57.403 58.200 -0.031 0.000 1.101 194 S CB 0.864 63.929 63.200 -0.224 0.000 0.995 194 S HN 0.605 nan 8.310 nan 0.000 0.468 195 L N 3.917 125.132 121.223 -0.014 0.000 2.289 195 L HA 0.543 4.883 4.340 0.000 0.000 0.285 195 L C 0.444 177.107 176.870 -0.344 0.000 1.049 195 L CA -0.944 53.711 54.840 -0.308 0.000 0.804 195 L CB -0.303 41.231 42.059 -0.874 0.000 1.195 195 L HN 0.998 nan 8.230 nan 0.000 0.428 196 F N -1.014 119.205 119.950 0.449 0.000 2.594 196 F HA -0.294 4.233 4.527 0.000 0.000 0.577 196 F C 0.747 176.707 175.800 0.268 0.000 0.509 196 F CA 0.928 59.185 58.000 0.429 0.000 0.935 196 F CB -0.686 38.595 39.000 0.468 0.000 1.720 196 F HN 0.642 nan 8.300 nan 0.000 0.260 197 E N 1.270 121.560 120.200 0.151 0.000 2.293 197 E HA 0.231 4.581 4.350 0.000 0.000 0.270 197 E C -1.465 174.722 176.600 -0.688 0.000 0.879 197 E CA -0.592 55.662 56.400 -0.244 0.000 0.756 197 E CB 1.852 31.347 29.700 -0.342 0.000 1.208 197 E HN 0.062 nan 8.360 nan 0.000 0.428 198 D N 5.374 125.321 120.400 -0.756 0.000 2.524 198 D HA 0.138 4.778 4.640 0.000 0.000 0.222 198 D C 0.925 176.971 176.300 -0.422 0.000 1.142 198 D CA -0.393 53.172 54.000 -0.726 0.000 0.973 198 D CB 0.192 40.657 40.800 -0.558 0.000 1.025 198 D HN 0.450 nan 8.370 nan 0.000 0.519 199 I N 2.463 122.723 120.570 -0.516 0.000 3.233 199 I HA -0.187 3.983 4.170 0.000 0.000 0.287 199 I C 2.025 178.012 176.117 -0.216 0.000 1.329 199 I CA 0.689 61.730 61.300 -0.432 0.000 1.385 199 I CB -0.700 36.844 38.000 -0.759 0.000 1.053 199 I HN 0.428 nan 8.210 nan 0.000 0.525 200 K N 1.577 121.871 120.400 -0.176 0.000 2.002 200 K HA -0.232 4.089 4.320 0.000 0.000 0.209 200 K C 2.139 178.725 176.600 -0.023 0.000 1.048 200 K CA 1.440 57.676 56.287 -0.084 0.000 0.930 200 K CB 0.011 32.474 32.500 -0.062 0.000 0.714 200 K HN 0.183 nan 8.250 nan 0.000 0.438 201 K N 0.638 121.028 120.400 -0.016 0.000 2.034 201 K HA -0.262 4.058 4.320 0.000 0.000 0.214 201 K C 1.687 178.314 176.600 0.045 0.000 1.051 201 K CA 2.326 58.624 56.287 0.018 0.000 0.931 201 K CB -0.089 32.425 32.500 0.023 0.000 0.715 201 K HN 0.105 nan 8.250 nan 0.000 0.446 202 E N 1.159 121.395 120.200 0.061 0.000 2.002 202 E HA -0.202 4.148 4.350 0.000 0.000 0.205 202 E C 2.038 178.713 176.600 0.124 0.000 1.020 202 E CA 1.682 58.150 56.400 0.113 0.000 0.856 202 E CB -0.714 29.098 29.700 0.187 0.000 0.788 202 E HN 0.284 nan 8.360 nan 0.000 0.477 203 L N 0.823 122.120 121.223 0.123 0.000 2.123 203 L HA -0.321 4.019 4.340 0.000 0.000 0.217 203 L C 2.298 179.272 176.870 0.174 0.000 1.081 203 L CA 1.869 56.809 54.840 0.167 0.000 0.772 203 L CB -1.016 41.070 42.059 0.045 0.000 0.890 203 L HN 0.271 nan 8.230 nan 0.000 0.437 204 T N -1.461 113.162 114.554 0.114 0.000 2.812 204 T HA -0.147 4.203 4.350 0.000 0.000 0.264 204 T C 2.084 176.845 174.700 0.101 0.000 1.042 204 T CA 1.442 63.611 62.100 0.116 0.000 1.140 204 T CB -0.192 68.720 68.868 0.072 0.000 0.870 204 T HN 0.573 nan 8.240 nan 0.000 0.445 205 S N 1.679 117.425 115.700 0.076 0.000 2.402 205 S HA -0.008 4.462 4.470 0.000 0.000 0.229 205 S C 1.846 176.469 174.600 0.039 0.000 1.021 205 S CA 0.649 58.884 58.200 0.058 0.000 0.974 205 S CB -0.626 62.603 63.200 0.049 0.000 0.800 205 S HN 0.296 nan 8.310 nan 0.000 0.484 206 L N 1.728 122.950 121.223 -0.002 0.000 2.622 206 L HA 0.319 4.660 4.340 0.000 0.000 0.233 206 L C 1.878 178.635 176.870 -0.189 0.000 1.156 206 L CA 0.931 55.673 54.840 -0.163 0.000 0.866 206 L CB -0.864 41.006 42.059 -0.315 0.000 0.980 206 L HN 0.614 nan 8.230 nan 0.000 0.448 207 G N -1.798 107.029 108.800 0.045 0.000 2.137 207 G HA2 -0.325 3.635 3.960 0.000 0.000 0.237 207 G HA3 -0.325 3.635 3.960 0.000 0.000 0.237 207 G C 0.822 175.852 174.900 0.217 0.000 1.002 207 G CA 0.296 45.532 45.100 0.226 0.000 0.702 207 G HN 0.400 nan 8.290 nan 0.000 0.515 208 F N -1.056 118.998 119.950 0.174 0.000 2.473 208 F HA 0.385 4.912 4.527 0.000 0.000 0.294 208 F C 1.112 177.001 175.800 0.148 0.000 1.103 208 F CA -0.112 57.925 58.000 0.062 0.000 1.442 208 F CB 0.300 39.319 39.000 0.031 0.000 1.097 208 F HN 0.097 nan 8.300 nan 0.000 0.547 209 L N 0.632 122.143 121.223 0.479 0.000 2.333 209 L HA 0.241 4.581 4.340 0.000 0.000 0.280 209 L C -0.021 177.108 176.870 0.431 0.000 1.004 209 L CA -0.751 54.351 54.840 0.437 0.000 0.820 209 L CB 1.358 43.539 42.059 0.203 0.000 1.247 209 L HN -0.113 nan 8.230 nan 0.000 0.416 210 E N 0.440 120.748 120.200 0.181 0.000 2.392 210 E HA 0.096 4.447 4.350 0.000 0.000 0.264 210 E C 0.487 176.983 176.600 -0.173 0.000 1.024 210 E CA 0.272 56.388 56.400 -0.474 0.000 0.903 210 E CB 0.914 30.091 29.700 -0.872 0.000 0.963 210 E HN 0.752 nan 8.360 nan 0.000 0.432 211 S N 2.213 117.814 115.700 -0.166 0.000 2.355 211 S HA 0.015 4.486 4.470 0.000 0.000 0.216 211 S C 1.603 176.147 174.600 -0.093 0.000 1.037 211 S CA 0.258 58.407 58.200 -0.084 0.000 0.955 211 S CB -0.135 63.032 63.200 -0.054 0.000 0.877 211 S HN 0.547 nan 8.310 nan 0.000 0.488 212 G N 1.530 110.258 108.800 -0.121 0.000 3.325 212 G HA2 0.419 4.379 3.960 0.000 0.000 0.242 212 G HA3 0.419 4.379 3.960 0.000 0.000 0.242 212 G C -0.379 174.459 174.900 -0.104 0.000 1.120 212 G CA -0.294 44.747 45.100 -0.098 0.000 1.778 212 G HN 0.406 nan 8.290 nan 0.000 0.610 213 S N -1.307 114.336 115.700 -0.095 0.000 2.532 213 S HA 0.512 4.982 4.470 0.000 0.000 0.299 213 S C 0.875 175.448 174.600 -0.045 0.000 1.105 213 S CA 0.025 58.178 58.200 -0.079 0.000 1.018 213 S CB 1.828 64.967 63.200 -0.102 0.000 1.021 213 S HN 0.495 nan 8.310 nan 0.000 0.483 214 D N 3.085 123.465 120.400 -0.034 0.000 2.240 214 D HA 0.105 4.745 4.640 0.000 0.000 0.206 214 D C -0.316 175.976 176.300 -0.013 0.000 0.963 214 D CA 0.701 54.689 54.000 -0.021 0.000 0.863 214 D CB -1.727 39.062 40.800 -0.017 0.000 0.973 214 D HN 0.513 nan 8.370 nan 0.000 0.501 215 P HA 0.120 nan 4.420 nan 0.000 0.213 215 P C 1.098 178.401 177.300 0.005 0.000 1.176 215 P CA 1.985 65.084 63.100 -0.001 0.000 0.919 215 P CB -0.496 31.205 31.700 0.001 0.000 0.791 216 G N -0.127 108.677 108.800 0.006 0.000 3.316 216 G HA2 -0.162 3.798 3.960 0.000 0.000 0.445 216 G HA3 -0.162 3.798 3.960 0.000 0.000 0.445 216 G C 0.009 174.927 174.900 0.030 0.000 1.002 216 G CA -0.506 44.602 45.100 0.013 0.000 0.818 216 G HN 0.199 nan 8.290 nan 0.000 0.404 217 Q N 0.127 119.952 119.800 0.041 0.000 2.228 217 Q HA 0.243 4.583 4.340 0.000 0.000 0.211 217 Q C 0.929 176.961 176.000 0.053 0.000 0.890 217 Q CA 0.262 56.099 55.803 0.057 0.000 0.953 217 Q CB 0.696 29.466 28.738 0.054 0.000 1.053 217 Q HN 0.773 nan 8.270 nan 0.000 0.471 218 L N 0.109 121.350 121.223 0.029 0.000 2.409 218 L HA 0.445 4.786 4.340 0.000 0.000 0.272 218 L C -1.102 175.760 176.870 -0.013 0.000 0.980 218 L CA -0.534 54.296 54.840 -0.016 0.000 0.826 218 L CB 1.788 43.818 42.059 -0.048 0.000 1.268 218 L HN -0.204 nan 8.230 nan 0.000 0.407 219 K N 3.710 124.089 120.400 -0.036 0.000 2.367 219 K HA 0.314 4.635 4.320 0.000 0.000 0.263 219 K C -1.111 175.446 176.600 -0.071 0.000 1.000 219 K CA -0.648 55.602 56.287 -0.061 0.000 0.891 219 K CB 0.617 33.086 32.500 -0.051 0.000 1.117 219 K HN 0.699 nan 8.250 nan 0.000 0.443 220 H N 2.499 121.476 119.070 -0.155 0.000 2.505 220 H HA 0.527 5.083 4.556 0.000 0.000 0.351 220 H C -1.299 173.943 175.328 -0.142 0.000 1.151 220 H CA -0.475 55.496 56.048 -0.127 0.000 1.339 220 H CB 1.116 30.828 29.762 -0.083 0.000 1.483 220 H HN 0.261 nan 8.280 nan 0.000 0.558 221 V N 5.233 125.054 119.914 -0.155 0.000 2.852 221 V HA 0.119 4.240 4.120 0.000 0.000 0.300 221 V C 0.158 176.240 176.094 -0.019 0.000 1.205 221 V CA -0.546 61.623 62.300 -0.218 0.000 0.940 221 V CB 1.632 33.385 31.823 -0.117 0.000 1.047 221 V HN 0.713 nan 8.190 nan 0.000 0.429 222 V N 1.009 120.928 119.914 0.009 0.000 2.854 222 V HA 0.220 4.340 4.120 0.000 0.000 0.236 222 V C 0.541 176.883 176.094 0.413 0.000 1.157 222 V CA 0.681 63.163 62.300 0.303 0.000 1.187 222 V CB 0.327 32.256 31.823 0.177 0.000 0.949 222 V HN 0.895 nan 8.190 nan 0.000 0.488 223 D N 1.522 122.077 120.400 0.259 0.000 2.468 223 D HA 0.202 4.842 4.640 0.000 0.000 0.218 223 D C 0.798 177.307 176.300 0.347 0.000 1.155 223 D CA 0.108 54.277 54.000 0.282 0.000 0.924 223 D CB 1.286 42.171 40.800 0.142 0.000 1.029 223 D HN 0.205 nan 8.370 nan 0.000 0.515 224 V N 1.455 121.663 119.914 0.490 0.000 3.649 224 V HA 0.047 4.167 4.120 0.000 0.000 0.275 224 V C 2.043 178.344 176.094 0.345 0.000 1.281 224 V CA 0.575 63.124 62.300 0.415 0.000 1.143 224 V CB -0.423 31.648 31.823 0.415 0.000 0.892 224 V HN 0.483 nan 8.190 nan 0.000 0.441 225 T N 0.961 115.773 114.554 0.430 0.000 2.751 225 T HA -0.275 4.075 4.350 0.000 0.000 0.268 225 T C 1.217 176.049 174.700 0.220 0.000 1.045 225 T CA 2.566 64.899 62.100 0.389 0.000 1.142 225 T CB -0.431 68.612 68.868 0.293 0.000 0.851 225 T HN 0.693 nan 8.240 nan 0.000 0.474 226 D N 0.351 120.859 120.400 0.180 0.000 2.479 226 D HA 0.200 4.840 4.640 0.000 0.000 0.218 226 D C 0.215 176.574 176.300 0.099 0.000 1.177 226 D CA 0.010 54.079 54.000 0.116 0.000 0.830 226 D CB 0.578 41.433 40.800 0.091 0.000 1.014 226 D HN 0.336 nan 8.370 nan 0.000 0.503 227 T N 0.503 115.140 114.554 0.139 0.000 2.860 227 T HA 0.355 4.705 4.350 0.000 0.000 0.299 227 T C 0.365 175.068 174.700 0.006 0.000 1.045 227 T CA -0.040 62.109 62.100 0.081 0.000 1.071 227 T CB 1.975 70.946 68.868 0.172 0.000 0.985 227 T HN -0.249 nan 8.240 nan 0.000 0.537 228 V N 1.879 121.695 119.914 -0.164 0.000 3.049 228 V HA 0.379 4.500 4.120 0.000 0.000 0.309 228 V C 1.260 176.989 176.094 -0.609 0.000 1.148 228 V CA -1.010 61.102 62.300 -0.313 0.000 0.990 228 V CB 2.097 33.768 31.823 -0.253 0.000 1.039 228 V HN 0.857 nan 8.190 nan 0.000 0.430 229 R N 2.734 122.561 120.500 -1.121 0.000 2.140 229 R HA -0.249 4.091 4.340 0.000 0.000 0.250 229 R C 2.052 178.012 176.300 -0.566 0.000 1.150 229 R CA 3.097 58.532 56.100 -1.109 0.000 0.966 229 R CB -0.372 29.329 30.300 -0.998 0.000 0.869 229 R HN 0.837 nan 8.270 nan 0.000 0.445 230 K N 0.848 120.976 120.400 -0.452 0.000 2.026 230 K HA -0.175 4.145 4.320 0.000 0.000 0.208 230 K C 1.858 178.205 176.600 -0.421 0.000 1.048 230 K CA 1.909 57.988 56.287 -0.346 0.000 0.929 230 K CB -1.164 31.178 32.500 -0.263 0.000 0.713 230 K HN 0.488 nan 8.250 nan 0.000 0.439 231 D N 0.442 120.531 120.400 -0.518 0.000 2.127 231 D HA -0.158 4.482 4.640 0.000 0.000 0.190 231 D C 2.044 177.568 176.300 -1.294 0.000 1.000 231 D CA 2.078 55.576 54.000 -0.836 0.000 0.839 231 D CB -0.394 39.904 40.800 -0.838 0.000 0.955 231 D HN 0.208 nan 8.370 nan 0.000 0.446 232 V N 1.352 120.691 119.914 -0.959 0.000 2.255 232 V HA -0.247 3.873 4.120 0.000 0.000 0.247 232 V C 2.372 178.274 176.094 -0.321 0.000 1.051 232 V CA 1.860 63.849 62.300 -0.519 0.000 1.018 232 V CB -0.590 31.190 31.823 -0.071 0.000 0.641 232 V HN 0.198 nan 8.190 nan 0.000 0.445 233 E N 0.032 120.046 120.200 -0.310 0.000 2.130 233 E HA -0.252 4.098 4.350 0.000 0.000 0.196 233 E C 2.415 178.871 176.600 -0.240 0.000 0.998 233 E CA 1.591 57.839 56.400 -0.252 0.000 0.806 233 E CB -0.254 29.308 29.700 -0.229 0.000 0.738 233 E HN 0.812 nan 8.360 nan 0.000 0.459 234 E N 0.687 120.721 120.200 -0.277 0.000 2.072 234 E HA -0.166 4.184 4.350 0.000 0.000 0.191 234 E C 1.061 177.647 176.600 -0.025 0.000 0.985 234 E CA 1.067 57.363 56.400 -0.173 0.000 0.801 234 E CB -1.121 28.456 29.700 -0.206 0.000 0.750 234 E HN 0.323 nan 8.360 nan 0.000 0.452 235 W N 1.308 122.528 121.300 -0.133 0.000 3.319 235 W HA 0.424 5.084 4.660 0.000 0.000 0.297 235 W C 1.165 177.489 176.519 -0.325 0.000 1.306 235 W CA 0.611 57.879 57.345 -0.128 0.000 1.559 235 W CB -1.581 27.892 29.460 0.021 0.000 0.990 235 W HN 0.648 nan 8.180 nan 0.000 0.746 236 G N 1.380 110.110 108.800 -0.117 0.000 2.785 236 G HA2 -0.205 3.755 3.960 0.000 0.000 0.685 236 G HA3 -0.205 3.755 3.960 0.000 0.000 0.685 236 G C -2.440 172.145 174.900 -0.526 0.000 1.480 236 G CA -1.189 43.776 45.100 -0.225 0.000 0.915 236 G HN -0.040 nan 8.290 nan 0.000 0.576 237 P HA 0.576 nan 4.420 nan 0.000 0.282 237 P C -0.500 176.674 177.300 -0.210 0.000 1.249 237 P CA -0.252 62.645 63.100 -0.340 0.000 0.806 237 P CB 0.662 32.263 31.700 -0.166 0.000 0.984 238 F N 0.777 120.774 119.950 0.078 0.000 2.470 238 F HA 0.276 4.803 4.527 0.000 0.000 0.329 238 F C 1.381 177.327 175.800 0.242 0.000 1.072 238 F CA -0.655 57.437 58.000 0.154 0.000 0.989 238 F CB 1.724 40.873 39.000 0.249 0.000 1.193 238 F HN 0.206 nan 8.300 nan 0.000 0.481 239 D N 0.938 121.551 120.400 0.355 0.000 2.431 239 D HA 0.122 4.762 4.640 0.000 0.000 0.227 239 D C -0.433 175.952 176.300 0.141 0.000 1.030 239 D CA 0.727 54.856 54.000 0.215 0.000 0.897 239 D CB 0.922 41.626 40.800 -0.160 0.000 1.058 239 D HN 0.172 nan 8.370 nan 0.000 0.500 240 L N 0.838 122.101 121.223 0.067 0.000 2.476 240 L HA 0.438 4.778 4.340 0.000 0.000 0.269 240 L C -1.698 175.152 176.870 -0.032 0.000 0.965 240 L CA -0.734 54.096 54.840 -0.016 0.000 0.845 240 L CB 2.299 44.371 42.059 0.020 0.000 1.259 240 L HN -0.329 nan 8.230 nan 0.000 0.403 241 V N 5.782 125.709 119.914 0.021 0.000 2.357 241 V HA 0.399 4.519 4.120 0.000 0.000 0.284 241 V C -0.765 175.565 176.094 0.394 0.000 1.018 241 V CA -0.406 61.977 62.300 0.138 0.000 0.841 241 V CB 1.017 32.944 31.823 0.173 0.000 0.991 241 V HN 0.776 nan 8.190 nan 0.000 0.437 242 Y N 3.744 124.158 120.300 0.190 0.000 2.457 242 Y HA 0.850 5.400 4.550 0.000 0.000 0.333 242 Y C 0.399 176.425 175.900 0.211 0.000 1.119 242 Y CA -0.179 58.053 58.100 0.219 0.000 1.143 242 Y CB 2.124 40.622 38.460 0.063 0.000 1.230 242 Y HN 0.708 nan 8.280 nan 0.000 0.469 243 G N 1.535 110.230 108.800 -0.174 0.000 2.684 243 G HA2 0.759 4.719 3.960 0.000 0.000 0.290 243 G HA3 0.759 4.719 3.960 0.000 0.000 0.290 243 G C -2.206 172.604 174.900 -0.151 0.000 1.425 243 G CA -0.477 44.607 45.100 -0.027 0.000 0.822 243 G HN 1.142 nan 8.290 nan 0.000 0.482 244 A N -0.114 122.850 122.820 0.240 0.000 2.573 244 A HA 0.749 5.069 4.320 0.000 0.000 0.299 244 A C -0.074 177.604 177.584 0.156 0.000 1.060 244 A CA 0.104 52.075 52.037 -0.111 0.000 0.736 244 A CB 0.655 19.497 19.000 -0.264 0.000 1.280 244 A HN 2.079 nan 8.150 nan 0.000 0.401 245 T N 1.289 115.809 114.554 -0.057 0.000 2.898 245 T HA 0.636 4.986 4.350 0.000 0.000 0.301 245 T C -2.029 172.558 174.700 -0.188 0.000 1.049 245 T CA -1.121 60.918 62.100 -0.101 0.000 1.095 245 T CB 0.713 69.566 68.868 -0.025 0.000 0.976 245 T HN 0.515 nan 8.240 nan 0.000 0.539 246 P HA 0.320 nan 4.420 nan 0.000 0.274 246 P C -2.502 174.787 177.300 -0.018 0.000 1.231 246 P CA -1.461 61.542 63.100 -0.162 0.000 0.790 246 P CB -0.092 31.481 31.700 -0.212 0.000 0.951 247 P HA 0.030 nan 4.420 nan 0.000 0.302 247 P C 0.856 178.193 177.300 0.062 0.000 1.301 247 P CA 0.085 63.265 63.100 0.133 0.000 0.770 247 P CB 0.138 31.944 31.700 0.176 0.000 1.458 248 L N -0.800 120.455 121.223 0.053 0.000 2.672 248 L HA 0.183 4.523 4.340 0.000 0.000 0.236 248 L C 1.271 178.161 176.870 0.033 0.000 1.186 248 L CA 0.915 55.776 54.840 0.036 0.000 0.977 248 L CB -1.756 40.319 42.059 0.025 0.000 1.203 248 L HN 0.385 nan 8.230 nan 0.000 0.448 249 G N -1.623 107.201 108.800 0.039 0.000 4.126 249 G HA2 0.252 4.212 3.960 0.000 0.000 0.282 249 G HA3 0.252 4.212 3.960 0.000 0.000 0.282 249 G C 0.771 175.692 174.900 0.034 0.000 1.221 249 G CA -0.030 45.092 45.100 0.036 0.000 1.527 249 G HN 0.641 nan 8.290 nan 0.000 0.612 250 H N 0.192 119.281 119.070 0.031 0.000 3.563 250 H HA -0.055 4.502 4.556 0.000 0.000 0.200 250 H C 1.653 177.000 175.328 0.033 0.000 0.570 250 H CA 1.062 57.129 56.048 0.032 0.000 1.322 250 H CB -1.010 28.769 29.762 0.028 0.000 1.445 250 H HN 0.403 nan 8.280 nan 0.000 0.676 251 T N 0.793 115.372 114.554 0.041 0.000 2.732 251 T HA 0.051 4.402 4.350 0.000 0.000 0.261 251 T C 1.135 175.858 174.700 0.037 0.000 1.040 251 T CA 1.418 63.546 62.100 0.046 0.000 1.145 251 T CB 0.266 69.173 68.868 0.065 0.000 0.866 251 T HN 0.819 nan 8.240 nan 0.000 0.427 252 C N 1.087 120.417 119.300 0.051 0.000 2.614 252 C HA 0.379 4.839 4.460 0.000 0.000 0.320 252 C C 1.071 176.055 174.990 -0.011 0.000 1.200 252 C CA -0.904 58.111 59.018 -0.005 0.000 1.700 252 C CB 1.615 29.314 27.740 -0.067 0.000 2.275 252 C HN 0.538 nan 8.230 nan 0.000 0.492 253 D N 0.164 120.532 120.400 -0.054 0.000 2.263 253 D HA -0.063 4.577 4.640 0.000 0.000 0.208 253 D C 0.595 176.863 176.300 -0.055 0.000 0.971 253 D CA 0.913 54.887 54.000 -0.043 0.000 0.867 253 D CB -0.069 40.696 40.800 -0.058 0.000 0.929 253 D HN 0.416 nan 8.370 nan 0.000 0.492 254 R N 1.446 121.862 120.500 -0.140 0.000 2.526 254 R HA 0.011 4.351 4.340 0.000 0.000 0.319 254 R C -2.106 174.213 176.300 0.031 0.000 0.888 254 R CA -0.667 55.300 56.100 -0.221 0.000 1.127 254 R CB -0.090 29.857 30.300 -0.589 0.000 0.888 254 R HN 0.118 nan 8.270 nan 0.000 0.410 255 P HA -0.063 nan 4.420 nan 0.000 0.272 255 P C -1.960 175.515 177.300 0.292 0.000 1.243 255 P CA -0.797 62.397 63.100 0.157 0.000 0.803 255 P CB 0.371 32.158 31.700 0.145 0.000 0.974 256 P HA -0.125 nan 4.420 nan 0.000 0.216 256 P C 1.511 179.025 177.300 0.356 0.000 1.156 256 P CA 1.450 64.763 63.100 0.356 0.000 0.855 256 P CB -0.437 31.383 31.700 0.199 0.000 0.786 257 S N -1.425 114.374 115.700 0.165 0.000 2.428 257 S HA -0.285 4.186 4.470 0.000 0.000 0.240 257 S C 1.831 176.453 174.600 0.038 0.000 1.036 257 S CA 1.135 59.310 58.200 -0.042 0.000 1.009 257 S CB -1.944 61.233 63.200 -0.038 0.000 0.803 257 S HN 0.219 nan 8.310 nan 0.000 0.486 258 W N 2.047 123.373 121.300 0.044 0.000 2.304 258 W HA -0.213 4.447 4.660 0.000 0.000 0.328 258 W C 2.006 178.466 176.519 -0.100 0.000 1.242 258 W CA 1.805 59.123 57.345 -0.046 0.000 1.243 258 W CB -1.025 28.262 29.460 -0.289 0.000 1.170 258 W HN 0.325 nan 8.180 nan 0.000 0.460 259 Y N 0.111 120.471 120.300 0.100 0.000 2.181 259 Y HA -0.346 4.205 4.550 0.000 0.000 0.284 259 Y C 2.566 178.443 175.900 -0.039 0.000 1.179 259 Y CA 1.597 59.659 58.100 -0.064 0.000 1.179 259 Y CB -1.387 37.171 38.460 0.162 0.000 0.973 259 Y HN 0.078 nan 8.280 nan 0.000 0.519 260 L N -0.388 120.796 121.223 -0.065 0.000 1.948 260 L HA -0.229 4.111 4.340 0.000 0.000 0.212 260 L C 2.187 178.817 176.870 -0.400 0.000 1.074 260 L CA 2.014 56.544 54.840 -0.518 0.000 0.753 260 L CB -1.289 40.426 42.059 -0.574 0.000 0.888 260 L HN 0.262 nan 8.230 nan 0.000 0.432 261 F N 0.463 120.213 119.950 -0.334 0.000 2.063 261 F HA -0.365 4.162 4.527 0.000 0.000 0.298 261 F C 2.905 178.527 175.800 -0.298 0.000 1.105 261 F CA 1.567 59.373 58.000 -0.323 0.000 1.215 261 F CB -0.458 38.336 39.000 -0.343 0.000 0.972 261 F HN 0.309 nan 8.300 nan 0.000 0.483 262 Q N -0.156 119.494 119.800 -0.250 0.000 2.045 262 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 262 Q C 2.137 178.044 176.000 -0.155 0.000 0.991 262 Q CA 1.925 57.529 55.803 -0.333 0.000 0.851 262 Q CB -1.222 27.090 28.738 -0.709 0.000 0.911 262 Q HN 0.504 nan 8.270 nan 0.000 0.418 263 F N 1.168 121.011 119.950 -0.178 0.000 2.120 263 F HA -0.270 4.257 4.527 0.000 0.000 0.300 263 F C 2.360 178.011 175.800 -0.249 0.000 1.095 263 F CA 2.046 59.889 58.000 -0.261 0.000 1.249 263 F CB -0.463 38.225 39.000 -0.519 0.000 0.995 263 F HN 0.299 nan 8.300 nan 0.000 0.480 264 H N 0.180 119.048 119.070 -0.337 0.000 2.253 264 H HA -0.202 4.354 4.556 0.000 0.000 0.296 264 H C 2.656 177.717 175.328 -0.444 0.000 1.074 264 H CA 1.767 57.607 56.048 -0.347 0.000 1.263 264 H CB -0.259 29.456 29.762 -0.078 0.000 1.363 264 H HN 0.194 nan 8.280 nan 0.000 0.489 265 R N -0.250 119.947 120.500 -0.505 0.000 2.171 265 R HA -0.225 4.115 4.340 0.000 0.000 0.232 265 R C 2.594 178.265 176.300 -1.049 0.000 1.116 265 R CA 2.217 57.882 56.100 -0.726 0.000 0.901 265 R CB -0.465 29.533 30.300 -0.503 0.000 0.850 265 R HN 0.251 nan 8.270 nan 0.000 0.431 266 L N 1.023 121.750 121.223 -0.828 0.000 2.189 266 L HA -0.202 4.138 4.340 0.000 0.000 0.214 266 L C 2.324 178.892 176.870 -0.503 0.000 1.097 266 L CA 1.278 55.719 54.840 -0.665 0.000 0.764 266 L CB -0.630 41.306 42.059 -0.204 0.000 0.900 266 L HN 0.348 nan 8.230 nan 0.000 0.436 267 L N -1.065 119.778 121.223 -0.635 0.000 2.012 267 L HA -0.317 4.024 4.340 0.000 0.000 0.210 267 L C 2.652 179.336 176.870 -0.309 0.000 1.073 267 L CA 1.491 56.014 54.840 -0.527 0.000 0.748 267 L CB -0.118 41.464 42.059 -0.795 0.000 0.891 267 L HN 0.318 nan 8.230 nan 0.000 0.431 268 Q N -0.453 119.089 119.800 -0.430 0.000 2.030 268 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 268 Q C 1.896 177.819 176.000 -0.128 0.000 0.986 268 Q CA 2.285 57.914 55.803 -0.290 0.000 0.843 268 Q CB -0.823 27.706 28.738 -0.348 0.000 0.904 268 Q HN 0.598 nan 8.270 nan 0.000 0.420 269 Y N -0.389 119.803 120.300 -0.180 0.000 2.139 269 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 269 Y C 2.160 177.978 175.900 -0.136 0.000 1.179 269 Y CA 0.298 58.303 58.100 -0.159 0.000 1.161 269 Y CB -0.291 38.077 38.460 -0.154 0.000 0.970 269 Y HN 0.196 nan 8.280 nan 0.000 0.511 270 A N 0.189 123.061 122.820 0.086 0.000 2.168 270 A HA -0.038 4.282 4.320 0.000 0.000 0.215 270 A C 1.120 178.583 177.584 -0.201 0.000 1.152 270 A CA 0.061 52.167 52.037 0.115 0.000 0.716 270 A CB -0.305 18.938 19.000 0.405 0.000 0.794 270 A HN 0.145 nan 8.150 nan 0.000 0.465 271 R N 0.555 120.845 120.500 -0.350 0.000 2.623 271 R HA 0.155 4.495 4.340 0.000 0.000 0.271 271 R C -2.516 173.461 176.300 -0.538 0.000 1.043 271 R CA -1.203 54.473 56.100 -0.707 0.000 1.083 271 R CB -0.302 29.774 30.300 -0.372 0.000 0.974 271 R HN 0.131 nan 8.270 nan 0.000 0.436 272 P HA -0.024 nan 4.420 nan 0.000 0.265 272 P C -0.676 176.495 177.300 -0.216 0.000 1.193 272 P CA 0.292 63.183 63.100 -0.349 0.000 0.765 272 P CB 0.417 31.934 31.700 -0.305 0.000 0.823 273 K N 5.053 125.356 120.400 -0.162 0.000 2.436 273 K HA 0.093 4.413 4.320 0.000 0.000 0.282 273 K C -2.030 174.514 176.600 -0.093 0.000 1.044 273 K CA -1.101 55.115 56.287 -0.118 0.000 1.028 273 K CB -0.774 31.665 32.500 -0.102 0.000 0.919 273 K HN 0.385 nan 8.250 nan 0.000 0.474 274 P HA -0.181 nan 4.420 nan 0.000 0.262 274 P C 0.657 177.930 177.300 -0.044 0.000 1.151 274 P CA 1.306 64.374 63.100 -0.054 0.000 0.757 274 P CB 0.361 32.033 31.700 -0.047 0.000 0.754 275 G N 1.455 110.237 108.800 -0.030 0.000 2.163 275 G HA2 -0.187 3.773 3.960 0.000 0.000 0.213 275 G HA3 -0.187 3.773 3.960 0.000 0.000 0.213 275 G C 0.105 174.990 174.900 -0.025 0.000 0.991 275 G CA 0.043 45.130 45.100 -0.023 0.000 0.653 275 G HN 0.805 nan 8.290 nan 0.000 0.518 276 S N 0.460 116.140 115.700 -0.033 0.000 2.465 276 S HA 0.673 5.143 4.470 0.000 0.000 0.279 276 S C -0.608 173.983 174.600 -0.015 0.000 1.201 276 S CA -0.349 57.827 58.200 -0.041 0.000 1.053 276 S CB 2.039 65.195 63.200 -0.074 0.000 0.953 276 S HN 0.106 nan 8.310 nan 0.000 0.488 277 P HA 0.219 nan 4.420 nan 0.000 0.215 277 P C 1.031 178.320 177.300 -0.019 0.000 1.157 277 P CA 0.333 63.438 63.100 0.009 0.000 0.869 277 P CB -0.589 31.114 31.700 0.005 0.000 0.781 278 G N 2.131 110.886 108.800 -0.074 0.000 2.765 278 G HA2 0.091 4.051 3.960 0.000 0.000 0.230 278 G HA3 0.091 4.051 3.960 0.000 0.000 0.230 278 G C -2.330 172.299 174.900 -0.451 0.000 1.238 278 G CA -0.424 44.575 45.100 -0.169 0.000 0.854 278 G HN 0.133 nan 8.290 nan 0.000 0.579 279 P HA 0.324 nan 4.420 nan 0.000 0.281 279 P C -1.030 175.517 177.300 -1.255 0.000 1.252 279 P CA -0.301 61.641 63.100 -1.931 0.000 0.778 279 P CB 0.852 31.584 31.700 -1.614 0.000 0.895 280 F N 4.814 123.857 119.950 -1.513 0.000 2.499 280 F HA 0.572 5.099 4.527 0.000 0.000 0.333 280 F C -1.669 173.843 175.800 -0.480 0.000 1.138 280 F CA -1.172 56.465 58.000 -0.605 0.000 0.945 280 F CB 0.712 39.581 39.000 -0.218 0.000 1.181 280 F HN 0.128 nan 8.300 nan 0.000 0.435 281 F N 5.943 125.584 119.950 -0.514 0.000 2.522 281 F HA 0.592 5.119 4.527 0.000 0.000 0.324 281 F C -0.533 175.088 175.800 -0.298 0.000 1.077 281 F CA -0.834 56.982 58.000 -0.306 0.000 0.944 281 F CB 1.445 40.331 39.000 -0.190 0.000 1.175 281 F HN 0.544 nan 8.300 nan 0.000 0.468 282 W N 2.590 123.898 121.300 0.014 0.000 3.032 282 W HA 0.795 5.455 4.660 0.000 0.000 0.341 282 W C -2.004 174.641 176.519 0.210 0.000 1.202 282 W CA -1.492 55.910 57.345 0.094 0.000 1.132 282 W CB 1.843 31.386 29.460 0.138 0.000 1.465 282 W HN 0.628 nan 8.180 nan 0.000 0.576 283 M N 3.485 123.367 119.600 0.469 0.000 2.362 283 M HA 0.315 4.795 4.480 0.000 0.000 0.242 283 M C -2.694 173.589 176.300 -0.028 0.000 0.995 283 M CA -0.289 55.075 55.300 0.106 0.000 0.904 283 M CB 1.671 34.291 32.600 0.033 0.000 2.202 283 M HN 0.475 nan 8.290 nan 0.000 0.464 284 F N 5.684 125.526 119.950 -0.180 0.000 2.436 284 F HA 0.763 5.290 4.527 0.000 0.000 0.340 284 F C -1.499 174.224 175.800 -0.129 0.000 1.113 284 F CA -0.595 57.064 58.000 -0.568 0.000 1.022 284 F CB 1.482 39.986 39.000 -0.826 0.000 1.128 284 F HN 0.264 nan 8.300 nan 0.000 0.466 285 V N 5.368 124.733 119.914 -0.915 0.000 2.384 285 V HA 0.229 4.349 4.120 0.000 0.000 0.287 285 V C -0.825 174.901 176.094 -0.613 0.000 1.020 285 V CA -0.791 61.210 62.300 -0.499 0.000 0.850 285 V CB 1.338 33.098 31.823 -0.105 0.000 0.987 285 V HN 0.678 nan 8.190 nan 0.000 0.436 286 D N 3.910 124.182 120.400 -0.214 0.000 2.280 286 D HA 0.110 4.750 4.640 0.000 0.000 0.243 286 D C 0.219 176.534 176.300 0.026 0.000 1.129 286 D CA -0.278 53.680 54.000 -0.070 0.000 0.848 286 D CB 1.063 41.997 40.800 0.222 0.000 1.107 286 D HN 0.493 nan 8.370 nan 0.000 0.471 287 N N 4.347 123.098 118.700 0.085 0.000 3.250 287 N HA 0.121 4.861 4.740 0.000 0.000 0.307 287 N C 0.078 175.620 175.510 0.054 0.000 1.355 287 N CA -0.209 52.921 53.050 0.133 0.000 1.192 287 N CB -0.840 37.848 38.487 0.334 0.000 1.478 287 N HN 0.576 nan 8.380 nan 0.000 0.543 288 L N -1.007 120.232 121.223 0.028 0.000 3.843 288 L HA -0.243 4.097 4.340 0.000 0.000 0.411 288 L C 0.551 177.443 176.870 0.037 0.000 1.205 288 L CA 0.081 54.932 54.840 0.019 0.000 0.945 288 L CB -1.805 40.248 42.059 -0.010 0.000 1.929 288 L HN 0.266 nan 8.230 nan 0.000 0.934 289 V N 0.152 120.100 119.914 0.056 0.000 3.605 289 V HA 0.264 4.384 4.120 0.000 0.000 0.284 289 V C 0.767 176.907 176.094 0.076 0.000 1.386 289 V CA 0.296 62.632 62.300 0.059 0.000 1.053 289 V CB 0.514 32.367 31.823 0.051 0.000 0.857 289 V HN 0.291 nan 8.190 nan 0.000 0.436 290 L N 2.380 123.660 121.223 0.096 0.000 2.307 290 L HA 0.594 4.934 4.340 0.000 0.000 0.284 290 L C 0.317 177.242 176.870 0.092 0.000 1.023 290 L CA -0.786 54.115 54.840 0.102 0.000 0.810 290 L CB 0.907 43.040 42.059 0.124 0.000 1.231 290 L HN 0.212 nan 8.230 nan 0.000 0.423 291 N N 2.232 120.977 118.700 0.077 0.000 2.260 291 N HA -0.053 4.687 4.740 0.000 0.000 0.230 291 N C 0.471 176.027 175.510 0.076 0.000 1.323 291 N CA -0.341 52.750 53.050 0.068 0.000 0.897 291 N CB 1.283 39.806 38.487 0.059 0.000 1.146 291 N HN 0.797 nan 8.380 nan 0.000 0.460 292 K N 0.223 120.665 120.400 0.069 0.000 2.020 292 K HA -0.275 4.045 4.320 0.000 0.000 0.212 292 K C 1.808 178.457 176.600 0.080 0.000 1.050 292 K CA 1.883 58.215 56.287 0.075 0.000 0.929 292 K CB -0.239 32.298 32.500 0.062 0.000 0.714 292 K HN 0.702 nan 8.250 nan 0.000 0.443 293 E N 0.454 120.696 120.200 0.070 0.000 2.055 293 E HA -0.275 4.075 4.350 0.000 0.000 0.209 293 E C 1.579 178.221 176.600 0.070 0.000 1.036 293 E CA 2.399 58.842 56.400 0.071 0.000 0.849 293 E CB -0.135 29.604 29.700 0.065 0.000 0.767 293 E HN 0.350 nan 8.360 nan 0.000 0.461 294 D N -0.058 120.377 120.400 0.058 0.000 2.149 294 D HA -0.165 4.475 4.640 0.000 0.000 0.198 294 D C 1.843 178.164 176.300 0.035 0.000 0.990 294 D CA 0.684 54.697 54.000 0.021 0.000 0.839 294 D CB -0.180 40.633 40.800 0.022 0.000 0.948 294 D HN 0.131 nan 8.370 nan 0.000 0.460 295 L N 0.719 122.006 121.223 0.106 0.000 2.042 295 L HA -0.161 4.180 4.340 0.000 0.000 0.210 295 L C 1.414 178.415 176.870 0.218 0.000 1.076 295 L CA 1.804 56.765 54.840 0.202 0.000 0.749 295 L CB -0.369 41.803 42.059 0.188 0.000 0.893 295 L HN -0.035 nan 8.230 nan 0.000 0.432 296 D N -1.188 119.303 120.400 0.151 0.000 2.117 296 D HA -0.131 4.509 4.640 0.000 0.000 0.198 296 D C 2.317 178.705 176.300 0.147 0.000 0.982 296 D CA 1.468 55.560 54.000 0.153 0.000 0.828 296 D CB -0.081 40.789 40.800 0.117 0.000 0.967 296 D HN 0.243 nan 8.370 nan 0.000 0.464 297 V N 1.923 121.899 119.914 0.103 0.000 2.255 297 V HA -0.273 3.848 4.120 0.000 0.000 0.247 297 V C 2.629 178.755 176.094 0.052 0.000 1.051 297 V CA 1.963 64.327 62.300 0.105 0.000 1.018 297 V CB -0.911 30.909 31.823 -0.004 0.000 0.641 297 V HN 0.180 nan 8.190 nan 0.000 0.445 298 A N -0.821 121.930 122.820 -0.114 0.000 2.032 298 A HA -0.236 4.084 4.320 0.000 0.000 0.221 298 A C 2.383 179.863 177.584 -0.173 0.000 1.165 298 A CA 2.337 54.202 52.037 -0.287 0.000 0.645 298 A CB -0.544 18.240 19.000 -0.360 0.000 0.807 298 A HN 0.522 nan 8.150 nan 0.000 0.453 299 S N -1.416 114.374 115.700 0.151 0.000 2.501 299 S HA 0.037 4.507 4.470 0.000 0.000 0.220 299 S C 1.998 176.719 174.600 0.201 0.000 0.997 299 S CA 0.107 58.503 58.200 0.325 0.000 0.919 299 S CB -0.080 63.390 63.200 0.451 0.000 0.778 299 S HN 0.501 nan 8.310 nan 0.000 0.523 300 R N 0.296 120.899 120.500 0.173 0.000 2.100 300 R HA 0.194 4.534 4.340 0.000 0.000 0.220 300 R C 1.510 177.821 176.300 0.019 0.000 1.091 300 R CA 0.800 56.968 56.100 0.114 0.000 0.986 300 R CB -0.783 29.596 30.300 0.133 0.000 0.888 300 R HN 0.389 nan 8.270 nan 0.000 0.444 301 F N 0.690 120.540 119.950 -0.167 0.000 2.098 301 F HA -0.073 4.454 4.527 0.000 0.000 0.294 301 F C 2.101 177.671 175.800 -0.384 0.000 1.107 301 F CA 0.822 58.602 58.000 -0.367 0.000 1.234 301 F CB -0.439 38.230 39.000 -0.551 0.000 1.002 301 F HN -0.131 nan 8.300 nan 0.000 0.472 302 L N 0.296 121.447 121.223 -0.120 0.000 2.551 302 L HA -0.086 4.254 4.340 0.000 0.000 0.228 302 L C 0.324 177.297 176.870 0.171 0.000 1.153 302 L CA 1.083 55.892 54.840 -0.051 0.000 0.851 302 L CB -1.788 40.224 42.059 -0.079 0.000 0.959 302 L HN 0.347 nan 8.230 nan 0.000 0.451 303 E N 0.407 120.683 120.200 0.127 0.000 2.271 303 E HA -0.238 4.112 4.350 0.000 0.000 0.223 303 E C 0.110 176.860 176.600 0.250 0.000 1.223 303 E CA 0.535 57.031 56.400 0.160 0.000 0.704 303 E CB -1.586 28.185 29.700 0.118 0.000 1.194 303 E HN 0.628 nan 8.360 nan 0.000 0.375 304 M N -2.656 117.136 119.600 0.320 0.000 2.724 304 M HA 0.382 4.862 4.480 0.000 0.000 0.280 304 M C -1.399 175.098 176.300 0.329 0.000 1.090 304 M CA -1.031 54.451 55.300 0.302 0.000 0.838 304 M CB 1.634 34.435 32.600 0.336 0.000 1.729 304 M HN -0.220 nan 8.290 nan 0.000 0.530 305 E N 1.891 122.171 120.200 0.134 0.000 2.366 305 E HA 0.453 4.803 4.350 0.000 0.000 0.266 305 E C -2.507 173.965 176.600 -0.212 0.000 1.051 305 E CA -1.380 55.036 56.400 0.027 0.000 0.884 305 E CB 0.588 30.265 29.700 -0.038 0.000 1.006 305 E HN 0.450 nan 8.360 nan 0.000 0.417 306 P HA 0.048 nan 4.420 nan 0.000 0.271 306 P C -0.375 176.546 177.300 -0.632 0.000 1.233 306 P CA -0.172 62.362 63.100 -0.945 0.000 0.764 306 P CB 0.434 31.500 31.700 -1.057 0.000 0.825 307 V N 4.617 124.196 119.914 -0.558 0.000 2.387 307 V HA 0.091 4.211 4.120 0.000 0.000 0.260 307 V C 1.020 177.004 176.094 -0.183 0.000 1.054 307 V CA 0.209 62.288 62.300 -0.368 0.000 0.967 307 V CB 0.092 31.788 31.823 -0.212 0.000 1.036 307 V HN 0.631 nan 8.190 nan 0.000 0.481 308 T N 6.345 120.948 114.554 0.081 0.000 2.780 308 T HA 0.580 4.930 4.350 0.000 0.000 0.294 308 T C -0.468 174.303 174.700 0.118 0.000 0.949 308 T CA -0.503 61.636 62.100 0.066 0.000 1.074 308 T CB 0.609 69.526 68.868 0.082 0.000 0.910 308 T HN 0.620 nan 8.240 nan 0.000 0.501 309 I N 5.317 125.864 120.570 -0.039 0.000 2.418 309 I HA 0.727 4.897 4.170 0.000 0.000 0.287 309 I C -3.008 172.966 176.117 -0.238 0.000 1.008 309 I CA -2.852 58.386 61.300 -0.103 0.000 1.104 309 I CB 2.770 40.717 38.000 -0.088 0.000 1.264 309 I HN 0.472 nan 8.210 nan 0.000 0.438 310 P HA 0.416 nan 4.420 nan 0.000 0.292 310 P C -1.805 175.198 177.300 -0.495 0.000 1.304 310 P CA -0.344 62.491 63.100 -0.442 0.000 0.848 310 P CB 1.952 33.346 31.700 -0.510 0.000 1.260 311 D N -0.168 120.002 120.400 -0.384 0.000 2.469 311 D HA 0.381 5.021 4.640 0.000 0.000 0.251 311 D C -0.915 175.220 176.300 -0.275 0.000 1.173 311 D CA -0.686 53.126 54.000 -0.314 0.000 0.882 311 D CB 0.613 41.275 40.800 -0.229 0.000 1.129 311 D HN 0.099 nan 8.370 nan 0.000 0.549 312 V N 2.259 121.988 119.914 -0.308 0.000 2.435 312 V HA 0.627 4.748 4.120 0.000 0.000 0.290 312 V C -0.565 175.502 176.094 -0.046 0.000 1.030 312 V CA -0.770 61.410 62.300 -0.200 0.000 0.881 312 V CB 1.244 32.907 31.823 -0.268 0.000 0.983 312 V HN 0.670 nan 8.190 nan 0.000 0.445 313 H N 2.859 121.865 119.070 -0.106 0.000 2.744 313 H HA 0.600 5.156 4.556 0.000 0.000 0.339 313 H C 0.500 175.801 175.328 -0.047 0.000 1.004 313 H CA 0.281 56.287 56.048 -0.070 0.000 1.257 313 H CB 1.386 31.107 29.762 -0.068 0.000 1.552 313 H HN 1.337 nan 8.280 nan 0.000 0.522 314 G N 3.204 111.711 108.800 -0.488 0.000 2.359 314 G HA2 -0.067 3.893 3.960 0.000 0.000 0.298 314 G HA3 -0.067 3.893 3.960 0.000 0.000 0.298 314 G C 1.244 176.054 174.900 -0.150 0.000 1.030 314 G CA 0.804 45.697 45.100 -0.345 0.000 1.149 314 G HN 1.767 nan 8.290 nan 0.000 0.512 315 G N -1.592 107.155 108.800 -0.089 0.000 2.219 315 G HA2 -0.146 3.814 3.960 0.000 0.000 0.271 315 G HA3 -0.146 3.814 3.960 0.000 0.000 0.271 315 G C 0.615 175.499 174.900 -0.027 0.000 0.991 315 G CA 1.354 46.436 45.100 -0.030 0.000 0.685 315 G HN 1.804 nan 8.290 nan 0.000 0.531 316 S N -0.829 114.844 115.700 -0.046 0.000 2.503 316 S HA 0.606 5.077 4.470 0.000 0.000 0.301 316 S C -0.183 174.389 174.600 -0.047 0.000 1.087 316 S CA -0.703 57.476 58.200 -0.034 0.000 1.042 316 S CB 1.934 65.118 63.200 -0.027 0.000 1.043 316 S HN 0.519 nan 8.310 nan 0.000 0.489 317 L N 4.060 125.251 121.223 -0.054 0.000 2.515 317 L HA 0.212 4.552 4.340 0.000 0.000 0.281 317 L C 1.230 178.056 176.870 -0.073 0.000 1.131 317 L CA 0.571 55.360 54.840 -0.085 0.000 0.905 317 L CB 0.121 42.135 42.059 -0.075 0.000 1.246 317 L HN 0.648 nan 8.230 nan 0.000 0.463 318 Q N 2.483 122.232 119.800 -0.085 0.000 2.061 318 Q HA 0.133 4.473 4.340 0.000 0.000 0.195 318 Q C 0.381 176.321 176.000 -0.100 0.000 0.967 318 Q CA 0.913 56.670 55.803 -0.075 0.000 0.829 318 Q CB 0.162 28.856 28.738 -0.072 0.000 0.900 318 Q HN 0.685 nan 8.270 nan 0.000 0.450 319 N N -1.475 117.143 118.700 -0.137 0.000 2.825 319 N HA 0.581 5.321 4.740 0.000 0.000 0.253 319 N C -1.848 173.552 175.510 -0.183 0.000 1.426 319 N CA 0.107 53.067 53.050 -0.151 0.000 0.851 319 N CB 1.989 40.374 38.487 -0.171 0.000 1.470 319 N HN 0.052 nan 8.380 nan 0.000 0.517 320 A N -0.241 122.475 122.820 -0.174 0.000 2.533 320 A HA 0.838 5.158 4.320 0.000 0.000 0.293 320 A C -1.577 175.903 177.584 -0.174 0.000 1.228 320 A CA -0.504 51.425 52.037 -0.180 0.000 0.689 320 A CB 1.306 20.223 19.000 -0.139 0.000 1.303 320 A HN 0.623 nan 8.150 nan 0.000 0.444 321 V N 0.685 120.506 119.914 -0.155 0.000 2.881 321 V HA 0.355 4.476 4.120 0.000 0.000 0.275 321 V C -1.493 174.518 176.094 -0.138 0.000 1.518 321 V CA -0.785 61.435 62.300 -0.132 0.000 0.936 321 V CB 1.897 33.621 31.823 -0.166 0.000 1.165 321 V HN 0.978 nan 8.190 nan 0.000 0.447 322 R N 3.670 124.082 120.500 -0.147 0.000 2.490 322 R HA 0.764 5.104 4.340 0.000 0.000 0.278 322 R C -0.921 175.180 176.300 -0.332 0.000 1.069 322 R CA -0.384 55.534 56.100 -0.302 0.000 1.080 322 R CB 1.659 31.741 30.300 -0.364 0.000 1.030 322 R HN 0.455 nan 8.270 nan 0.000 0.491 323 V N 2.796 122.405 119.914 -0.508 0.000 2.752 323 V HA 0.326 4.446 4.120 0.000 0.000 0.302 323 V C -1.003 174.932 176.094 -0.266 0.000 1.133 323 V CA -0.878 61.263 62.300 -0.265 0.000 0.919 323 V CB 2.419 34.145 31.823 -0.161 0.000 1.026 323 V HN 0.655 nan 8.190 nan 0.000 0.429 324 W N 2.843 124.108 121.300 -0.058 0.000 2.573 324 W HA 0.798 5.458 4.660 0.000 0.000 0.326 324 W C 0.230 176.587 176.519 -0.270 0.000 1.049 324 W CA -0.472 56.863 57.345 -0.016 0.000 1.220 324 W CB 2.111 31.726 29.460 0.259 0.000 1.373 324 W HN 0.648 nan 8.180 nan 0.000 0.507 325 S N 1.101 116.589 115.700 -0.353 0.000 2.627 325 S HA 0.124 4.594 4.470 0.000 0.000 0.268 325 S C -0.145 173.972 174.600 -0.804 0.000 1.130 325 S CA -0.641 57.018 58.200 -0.902 0.000 0.819 325 S CB 0.836 63.775 63.200 -0.436 0.000 1.100 325 S HN 0.577 nan 8.310 nan 0.000 0.465 326 N N 1.619 119.786 118.700 -0.887 0.000 2.184 326 N HA 0.184 4.924 4.740 0.000 0.000 0.206 326 N C 0.131 175.575 175.510 -0.111 0.000 1.151 326 N CA -0.200 52.651 53.050 -0.331 0.000 0.878 326 N CB -0.172 38.249 38.487 -0.110 0.000 1.014 326 N HN 0.663 nan 8.380 nan 0.000 0.512 327 I N 1.855 122.286 120.570 -0.231 0.000 2.813 327 I HA 0.090 4.260 4.170 0.000 0.000 0.287 327 I C -1.932 174.025 176.117 -0.267 0.000 1.196 327 I CA -1.448 59.659 61.300 -0.322 0.000 1.421 327 I CB 0.244 38.041 38.000 -0.340 0.000 1.365 327 I HN -0.187 nan 8.210 nan 0.000 0.591 328 P HA -0.002 nan 4.420 nan 0.000 0.266 328 P C 0.283 177.485 177.300 -0.162 0.000 1.195 328 P CA 0.543 63.429 63.100 -0.356 0.000 0.768 328 P CB 0.775 31.907 31.700 -0.947 0.000 0.838 329 A N 2.924 125.730 122.820 -0.023 0.000 3.420 329 A HA -0.279 4.041 4.320 0.000 0.000 0.269 329 A C 1.480 179.063 177.584 -0.002 0.000 1.122 329 A CA 1.206 53.270 52.037 0.044 0.000 1.023 329 A CB -2.706 16.369 19.000 0.124 0.000 1.099 329 A HN 0.558 nan 8.150 nan 0.000 0.860 330 I N -0.013 120.522 120.570 -0.058 0.000 2.530 330 I HA -0.215 3.956 4.170 0.000 0.000 0.257 330 I C 2.166 178.260 176.117 -0.039 0.000 1.179 330 I CA 2.338 63.594 61.300 -0.074 0.000 1.440 330 I CB -0.282 37.640 38.000 -0.129 0.000 1.087 330 I HN 0.514 nan 8.210 nan 0.000 0.440 331 R N -0.339 120.149 120.500 -0.020 0.000 2.119 331 R HA 0.049 4.389 4.340 0.000 0.000 0.222 331 R C 1.637 177.967 176.300 0.050 0.000 1.088 331 R CA 1.095 57.193 56.100 -0.003 0.000 0.984 331 R CB -0.440 29.857 30.300 -0.006 0.000 0.884 331 R HN 0.498 nan 8.270 nan 0.000 0.447 332 S N 0.790 116.517 115.700 0.045 0.000 3.227 332 S HA 0.121 4.591 4.470 0.000 0.000 0.249 332 S C 0.795 175.428 174.600 0.056 0.000 1.322 332 S CA -0.121 58.107 58.200 0.045 0.000 1.253 332 S CB 0.076 63.295 63.200 0.033 0.000 1.076 332 S HN 0.229 nan 8.310 nan 0.000 0.471 333 R N -0.043 120.513 120.500 0.093 0.000 2.504 333 R HA 0.151 4.491 4.340 0.000 0.000 0.396 333 R C -0.608 175.836 176.300 0.240 0.000 0.896 333 R CA -0.295 55.885 56.100 0.132 0.000 1.152 333 R CB 0.238 30.579 30.300 0.068 0.000 1.681 333 R HN 0.621 nan 8.270 nan 0.000 0.537 334 H N -0.873 118.254 119.070 0.094 0.000 2.527 334 H HA 0.190 4.747 4.556 0.000 0.000 0.321 334 H C -1.216 174.206 175.328 0.158 0.000 1.087 334 H CA -0.114 56.006 56.048 0.119 0.000 1.337 334 H CB 0.455 30.224 29.762 0.012 0.000 1.440 334 H HN 0.046 nan 8.280 nan 0.000 0.490 335 W N 5.250 126.173 121.300 -0.629 0.000 2.120 335 W HA 0.422 5.082 4.660 0.000 0.000 0.371 335 W C 1.030 177.122 176.519 -0.713 0.000 0.865 335 W CA -0.173 56.857 57.345 -0.525 0.000 1.529 335 W CB 0.086 29.388 29.460 -0.263 0.000 1.623 335 W HN 0.936 nan 8.180 nan 0.000 0.325 336 A N 1.693 124.126 122.820 -0.645 0.000 2.042 336 A HA -0.251 4.069 4.320 0.000 0.000 0.222 336 A C 1.999 179.517 177.584 -0.110 0.000 1.167 336 A CA 1.593 53.455 52.037 -0.292 0.000 0.649 336 A CB -0.381 18.545 19.000 -0.124 0.000 0.809 336 A HN 0.562 nan 8.150 nan 0.000 0.457 337 L N -0.004 121.164 121.223 -0.093 0.000 2.012 337 L HA -0.073 4.268 4.340 0.000 0.000 0.210 337 L C 0.967 177.872 176.870 0.058 0.000 1.073 337 L CA 1.266 56.108 54.840 0.004 0.000 0.748 337 L CB -0.522 41.565 42.059 0.047 0.000 0.891 337 L HN 0.149 nan 8.230 nan 0.000 0.431 338 V N 1.318 121.294 119.914 0.103 0.000 2.458 338 V HA 0.040 4.161 4.120 0.000 0.000 0.287 338 V C 0.912 177.029 176.094 0.038 0.000 1.009 338 V CA 0.371 62.709 62.300 0.064 0.000 1.091 338 V CB -0.630 31.216 31.823 0.039 0.000 0.960 338 V HN 0.551 nan 8.190 nan 0.000 0.476 339 S N 3.342 119.059 115.700 0.029 0.000 2.634 339 S HA 0.256 4.726 4.470 0.000 0.000 0.261 339 S C 0.939 175.553 174.600 0.023 0.000 1.271 339 S CA -0.006 58.210 58.200 0.026 0.000 0.985 339 S CB 1.503 64.716 63.200 0.020 0.000 0.968 339 S HN 0.710 nan 8.310 nan 0.000 0.568 340 E N 0.618 120.833 120.200 0.025 0.000 2.006 340 E HA -0.126 4.225 4.350 0.000 0.000 0.192 340 E C 1.985 178.595 176.600 0.016 0.000 0.993 340 E CA 1.832 58.246 56.400 0.023 0.000 0.808 340 E CB -0.600 29.117 29.700 0.027 0.000 0.764 340 E HN 0.858 nan 8.360 nan 0.000 0.449 341 E N 0.178 120.388 120.200 0.016 0.000 2.136 341 E HA -0.311 4.039 4.350 0.000 0.000 0.202 341 E C 1.922 178.527 176.600 0.008 0.000 1.019 341 E CA 1.857 58.265 56.400 0.013 0.000 0.819 341 E CB -0.104 29.604 29.700 0.013 0.000 0.739 341 E HN 0.366 nan 8.360 nan 0.000 0.458 342 E N -0.083 120.121 120.200 0.006 0.000 2.160 342 E HA -0.194 4.156 4.350 0.000 0.000 0.195 342 E C 2.167 178.762 176.600 -0.007 0.000 0.991 342 E CA 0.934 57.334 56.400 -0.000 0.000 0.810 342 E CB -0.013 29.687 29.700 0.001 0.000 0.742 342 E HN 0.361 nan 8.360 nan 0.000 0.466 343 L N 0.232 121.452 121.223 -0.005 0.000 2.068 343 L HA -0.108 4.232 4.340 0.000 0.000 0.204 343 L C 2.424 179.291 176.870 -0.004 0.000 1.076 343 L CA 0.695 55.529 54.840 -0.011 0.000 0.753 343 L CB -0.149 41.905 42.059 -0.008 0.000 0.910 343 L HN 0.048 nan 8.230 nan 0.000 0.439 344 S N 0.212 115.915 115.700 0.005 0.000 2.402 344 S HA -0.213 4.257 4.470 0.000 0.000 0.233 344 S C 1.755 176.358 174.600 0.005 0.000 1.030 344 S CA 1.361 59.567 58.200 0.009 0.000 1.003 344 S CB -0.282 62.927 63.200 0.015 0.000 0.813 344 S HN 0.232 nan 8.310 nan 0.000 0.477 345 L N 1.295 122.518 121.223 0.001 0.000 2.095 345 L HA 0.213 4.553 4.340 0.000 0.000 0.204 345 L C 1.989 178.854 176.870 -0.008 0.000 1.080 345 L CA 1.206 56.045 54.840 -0.002 0.000 0.759 345 L CB -0.478 41.580 42.059 -0.003 0.000 0.914 345 L HN 0.275 nan 8.230 nan 0.000 0.439 346 L N -0.761 120.453 121.223 -0.015 0.000 2.129 346 L HA -0.244 4.096 4.340 0.000 0.000 0.212 346 L C 2.384 179.243 176.870 -0.019 0.000 1.087 346 L CA 1.491 56.317 54.840 -0.024 0.000 0.757 346 L CB -0.360 41.676 42.059 -0.038 0.000 0.896 346 L HN 0.429 nan 8.230 nan 0.000 0.434 347 A N -0.687 122.126 122.820 -0.011 0.000 1.841 347 A HA -0.296 4.025 4.320 0.000 0.000 0.214 347 A C 2.159 179.743 177.584 0.000 0.000 1.195 347 A CA 1.621 53.656 52.037 -0.004 0.000 0.611 347 A CB -0.815 18.187 19.000 0.005 0.000 0.835 347 A HN 0.583 nan 8.150 nan 0.000 0.443 348 Q N -0.129 119.673 119.800 0.003 0.000 2.118 348 Q HA -0.287 4.053 4.340 0.000 0.000 0.211 348 Q C 1.526 177.527 176.000 0.001 0.000 0.998 348 Q CA 2.300 58.106 55.803 0.004 0.000 0.872 348 Q CB -0.309 28.432 28.738 0.005 0.000 0.925 348 Q HN 0.701 nan 8.270 nan 0.000 0.414 349 N N -0.087 118.611 118.700 -0.003 0.000 2.396 349 N HA -0.101 4.639 4.740 0.000 0.000 0.180 349 N C 1.806 177.311 175.510 -0.007 0.000 1.028 349 N CA 1.585 54.632 53.050 -0.005 0.000 0.893 349 N CB -0.333 38.148 38.487 -0.009 0.000 0.967 349 N HN 0.368 nan 8.380 nan 0.000 0.440 350 K N 1.409 121.804 120.400 -0.008 0.000 2.217 350 K HA -0.026 4.294 4.320 0.000 0.000 0.202 350 K C 1.983 178.581 176.600 -0.002 0.000 1.051 350 K CA 0.924 57.205 56.287 -0.010 0.000 0.952 350 K CB -0.598 31.894 32.500 -0.014 0.000 0.736 350 K HN 0.362 nan 8.250 nan 0.000 0.453 351 Q N 0.205 120.006 119.800 0.003 0.000 2.089 351 Q HA 0.052 4.392 4.340 0.000 0.000 0.195 351 Q C 0.830 176.834 176.000 0.006 0.000 0.963 351 Q CA 0.808 56.615 55.803 0.007 0.000 0.834 351 Q CB 0.287 29.031 28.738 0.011 0.000 0.906 351 Q HN 0.434 nan 8.270 nan 0.000 0.452 352 S N 2.088 117.790 115.700 0.004 0.000 3.944 352 S HA 0.128 4.598 4.470 0.000 0.000 0.215 352 S C -0.403 174.198 174.600 0.001 0.000 1.220 352 S CA -0.173 58.029 58.200 0.003 0.000 0.950 352 S CB -0.619 62.583 63.200 0.003 0.000 1.615 352 S HN 0.351 nan 8.310 nan 0.000 0.466 353 S N -0.895 114.806 115.700 0.002 0.000 2.680 353 S HA 0.555 5.025 4.470 0.000 0.000 0.284 353 S C -0.861 173.740 174.600 0.002 0.000 1.055 353 S CA -1.072 57.129 58.200 0.001 0.000 0.849 353 S CB 0.783 63.981 63.200 -0.003 0.000 1.068 353 S HN 0.434 nan 8.310 nan 0.000 0.453 354 K N 0.418 120.819 120.400 0.002 0.000 2.363 354 K HA 0.790 5.110 4.320 0.000 0.000 0.240 354 K C 0.004 176.606 176.600 0.003 0.000 1.169 354 K CA 0.130 56.419 56.287 0.004 0.000 1.131 354 K CB -0.420 32.082 32.500 0.004 0.000 1.771 354 K HN 1.910 nan 8.250 nan 0.000 0.380 355 L N -0.447 120.778 121.223 0.004 0.000 2.341 355 L HA 0.926 5.266 4.340 0.000 0.000 0.267 355 L C 1.642 178.517 176.870 0.009 0.000 1.009 355 L CA -0.286 54.555 54.840 0.002 0.000 0.819 355 L CB 1.043 43.100 42.059 -0.004 0.000 1.323 355 L HN 0.725 nan 8.230 nan 0.000 0.425 356 A N 1.340 124.166 122.820 0.010 0.000 2.015 356 A HA 0.440 4.761 4.320 0.000 0.000 0.219 356 A C 1.987 179.587 177.584 0.026 0.000 1.163 356 A CA 1.862 53.911 52.037 0.020 0.000 0.646 356 A CB -0.695 18.317 19.000 0.020 0.000 0.806 356 A HN 2.938 nan 8.150 nan 0.000 0.448 357 A N -3.319 119.510 122.820 0.015 0.000 2.816 357 A HA -0.030 4.290 4.320 0.000 0.000 0.270 357 A C 0.947 178.552 177.584 0.035 0.000 1.413 357 A CA 1.927 53.972 52.037 0.014 0.000 0.866 357 A CB -2.825 16.189 19.000 0.024 0.000 1.032 357 A HN 2.109 nan 8.150 nan 0.000 0.642 358 K N -1.435 118.989 120.400 0.040 0.000 2.572 358 K HA 0.105 4.425 4.320 0.000 0.000 0.273 358 K C -0.056 176.602 176.600 0.097 0.000 0.990 358 K CA 1.163 57.495 56.287 0.074 0.000 1.097 358 K CB -0.389 32.139 32.500 0.046 0.000 0.819 358 K HN 1.618 nan 8.250 nan 0.000 0.482 359 W N 3.523 124.819 121.300 -0.007 0.000 2.295 359 W HA 0.283 4.943 4.660 0.000 0.000 0.335 359 W C -1.633 174.877 176.519 -0.015 0.000 1.351 359 W CA -1.040 56.300 57.345 -0.008 0.000 1.273 359 W CB 0.500 29.963 29.460 0.006 0.000 1.214 359 W HN 0.617 nan 8.180 nan 0.000 0.563 360 P HA -0.131 nan 4.420 nan 0.000 0.261 360 P C 1.131 177.903 177.300 -0.880 0.000 1.463 360 P CA 0.951 63.548 63.100 -0.837 0.000 0.834 360 P CB -0.283 30.884 31.700 -0.889 0.000 1.715 361 T N 1.223 115.495 114.554 -0.471 0.000 2.505 361 T HA -0.284 4.066 4.350 0.000 0.000 0.259 361 T C 1.805 176.395 174.700 -0.184 0.000 1.158 361 T CA 2.241 64.234 62.100 -0.178 0.000 1.190 361 T CB -0.458 68.444 68.868 0.056 0.000 0.864 361 T HN 0.475 nan 8.240 nan 0.000 0.413 362 K N 1.217 121.531 120.400 -0.144 0.000 2.259 362 K HA -0.197 4.123 4.320 0.000 0.000 0.206 362 K C 2.065 178.571 176.600 -0.157 0.000 1.044 362 K CA 1.525 57.740 56.287 -0.120 0.000 0.931 362 K CB -0.526 31.907 32.500 -0.112 0.000 0.726 362 K HN 0.240 nan 8.250 nan 0.000 0.467 363 L N 1.456 122.534 121.223 -0.242 0.000 1.961 363 L HA -0.150 4.190 4.340 0.000 0.000 0.210 363 L C 2.862 179.611 176.870 -0.201 0.000 1.072 363 L CA 1.970 56.663 54.840 -0.245 0.000 0.749 363 L CB -1.426 40.434 42.059 -0.331 0.000 0.889 363 L HN 0.428 nan 8.230 nan 0.000 0.432 364 V N -1.960 117.834 119.914 -0.201 0.000 2.488 364 V HA -0.169 3.951 4.120 0.000 0.000 0.246 364 V C 2.552 178.505 176.094 -0.235 0.000 1.046 364 V CA 1.502 63.700 62.300 -0.171 0.000 1.053 364 V CB -0.879 30.953 31.823 0.015 0.000 0.679 364 V HN 0.458 nan 8.190 nan 0.000 0.458 365 K N 1.077 121.423 120.400 -0.089 0.000 2.169 365 K HA -0.350 3.970 4.320 0.000 0.000 0.213 365 K C 1.850 178.409 176.600 -0.068 0.000 1.050 365 K CA 2.696 58.979 56.287 -0.008 0.000 0.935 365 K CB -0.440 32.083 32.500 0.039 0.000 0.722 365 K HN 0.661 nan 8.250 nan 0.000 0.468 366 N N -0.034 118.595 118.700 -0.117 0.000 2.446 366 N HA -0.045 4.695 4.740 0.000 0.000 0.179 366 N C 1.617 177.039 175.510 -0.147 0.000 1.054 366 N CA 1.075 54.071 53.050 -0.091 0.000 0.905 366 N CB -0.253 38.203 38.487 -0.052 0.000 0.973 366 N HN 0.331 nan 8.380 nan 0.000 0.448 367 C N 0.343 119.466 119.300 -0.294 0.000 2.409 367 C HA -0.036 4.424 4.460 0.000 0.000 0.288 367 C C 2.237 177.074 174.990 -0.256 0.000 1.395 367 C CA 0.234 59.065 59.018 -0.312 0.000 1.792 367 C CB -1.918 25.573 27.740 -0.415 0.000 1.847 367 C HN 0.361 nan 8.230 nan 0.000 0.534 368 F N 0.373 120.327 119.950 0.006 0.000 2.615 368 F HA 0.063 4.590 4.527 0.000 0.000 0.297 368 F C 2.143 177.974 175.800 0.051 0.000 1.124 368 F CA 0.103 58.133 58.000 0.050 0.000 1.451 368 F CB -0.461 38.695 39.000 0.260 0.000 1.103 368 F HN 0.123 nan 8.300 nan 0.000 0.569 369 L N 0.520 121.762 121.223 0.030 0.000 2.089 369 L HA -0.225 4.115 4.340 0.000 0.000 0.213 369 L C -0.581 175.928 176.870 -0.602 0.000 1.079 369 L CA 1.591 56.246 54.840 -0.308 0.000 0.758 369 L CB -1.913 39.877 42.059 -0.447 0.000 0.891 369 L HN 0.078 nan 8.230 nan 0.000 0.433 370 P HA -0.181 nan 4.420 nan 0.000 0.216 370 P C 1.844 178.980 177.300 -0.274 0.000 1.150 370 P CA 1.271 64.178 63.100 -0.322 0.000 0.837 370 P CB -0.020 31.536 31.700 -0.241 0.000 0.786 371 L N -0.873 120.215 121.223 -0.225 0.000 2.129 371 L HA -0.204 4.136 4.340 0.000 0.000 0.212 371 L C 2.613 179.432 176.870 -0.085 0.000 1.087 371 L CA 1.336 56.007 54.840 -0.282 0.000 0.757 371 L CB -0.866 40.878 42.059 -0.525 0.000 0.896 371 L HN -0.064 nan 8.230 nan 0.000 0.434 372 R N 0.977 121.575 120.500 0.163 0.000 2.226 372 R HA -0.241 4.099 4.340 0.000 0.000 0.246 372 R C 1.867 178.180 176.300 0.021 0.000 1.161 372 R CA 1.511 57.715 56.100 0.173 0.000 0.997 372 R CB -0.241 29.978 30.300 -0.135 0.000 0.870 372 R HN 0.266 nan 8.270 nan 0.000 0.465 373 E N -1.678 118.463 120.200 -0.098 0.000 2.442 373 E HA 0.009 4.359 4.350 0.000 0.000 0.195 373 E C 0.555 177.023 176.600 -0.220 0.000 1.030 373 E CA 0.731 57.047 56.400 -0.141 0.000 0.869 373 E CB 0.097 29.723 29.700 -0.124 0.000 0.857 373 E HN 0.594 nan 8.360 nan 0.000 0.505 374 Y N -2.122 118.095 120.300 -0.139 0.000 2.581 374 Y HA 0.300 4.850 4.550 0.000 0.000 0.271 374 Y C 0.492 176.312 175.900 -0.133 0.000 1.100 374 Y CA -0.385 57.563 58.100 -0.254 0.000 1.281 374 Y CB 0.642 38.778 38.460 -0.540 0.000 1.237 374 Y HN -0.151 nan 8.280 nan 0.000 0.514 375 F N 0.412 120.449 119.950 0.146 0.000 2.572 375 F HA 0.379 4.906 4.527 0.000 0.000 0.342 375 F C 0.279 176.105 175.800 0.045 0.000 1.064 375 F CA -1.579 56.447 58.000 0.044 0.000 1.008 375 F CB 0.997 39.959 39.000 -0.064 0.000 1.303 375 F HN -0.435 nan 8.300 nan 0.000 0.492 376 K N 0.989 121.507 120.400 0.197 0.000 2.270 376 K HA 0.127 4.447 4.320 0.000 0.000 0.276 376 K C -1.724 174.794 176.600 -0.135 0.000 1.023 376 K CA -0.190 56.102 56.287 0.008 0.000 0.955 376 K CB 0.851 33.300 32.500 -0.084 0.000 0.975 376 K HN 0.589 nan 8.250 nan 0.000 0.471 377 Y N 4.643 124.765 120.300 -0.297 0.000 2.409 377 Y HA 0.486 5.037 4.550 0.000 0.000 0.343 377 Y C -1.730 173.972 175.900 -0.331 0.000 0.973 377 Y CA -1.367 56.519 58.100 -0.356 0.000 1.064 377 Y CB 0.979 39.360 38.460 -0.132 0.000 1.207 377 Y HN 0.441 nan 8.280 nan 0.000 0.452 378 F N 2.634 122.224 119.950 -0.599 0.000 2.689 378 F HA 0.488 5.015 4.527 0.000 0.000 0.332 378 F C -0.206 175.256 175.800 -0.563 0.000 1.209 378 F CA -1.301 56.318 58.000 -0.635 0.000 1.028 378 F CB 1.131 39.991 39.000 -0.233 0.000 1.291 378 F HN 0.357 nan 8.300 nan 0.000 0.500 379 S N 0.733 116.181 115.700 -0.420 0.000 2.554 379 S HA 0.109 4.579 4.470 0.000 0.000 0.227 379 S C 0.839 175.410 174.600 -0.049 0.000 1.050 379 S CA 0.740 58.876 58.200 -0.107 0.000 0.927 379 S CB -0.154 63.067 63.200 0.036 0.000 0.859 379 S HN 0.904 nan 8.310 nan 0.000 0.494 380 T N 0.000 114.507 114.554 -0.079 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 380 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658